Indiganylidynephosphane
Molecule Viewer
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 2.48 | kJ mol-1 |
| Vibrational | 3.51 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 12.18 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 8.31 | J mol-1 K-1 |
| Vibrational | 5.40 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 34.50 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 170.89 | J mol-1 K-1 |
| Rotational | 66.60 | J mol-1 K-1 |
| Vibrational | 2.95 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 240.44 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 296.93 | kJ mol-1 |
Molecular Orbitals
- 1 -26868.66 eV View
- 2 -4004.38 eV View
- 3 -3762.89 eV View
- 4 -3762.85 eV View
- 5 -3762.85 eV View
- 6 -2146.70 eV View
- 7 -763.49 eV View
- 8 -676.67 eV View
- 9 -676.42 eV View
- 10 -676.42 eV View
- 11 -457.33 eV View
- 12 -457.33 eV View
- 13 -457.25 eV View
- 14 -457.17 eV View
- 15 -457.17 eV View
- 16 -196.55 eV View
- 17 -137.54 eV View
- 18 -137.26 eV View
- 19 -137.26 eV View
- 20 -118.16 eV View
- 21 -85.82 eV View
- 22 -85.10 eV View
- 23 -85.10 eV View
- 24 -20.28 eV View
- 25 -17.60 eV View
- 26 -17.60 eV View
- 27 -16.86 eV View
- 28 -16.86 eV View
- 29 -15.57 eV View
- 30 -6.88 eV View
- 31 -6.03 eV View
- 32 -6.03 eV View
- 33 2.29 eV View
- 34 6.47 eV View
- 35 6.47 eV View
- 36 16.27 eV View
- 37 255.01 eV View
- 38 8540.81 eV View
Calculation failed
INPUT FOR ISOTROPIC DIELECTRICS-------------------------------
EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 1.0384 0.0638 0.0353 0.0000 78.3900
2 2.9606 0.0638 0.0353 1.9000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Oct 25 00:30:35 2020