Selanylidenecalcium
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 | 3.08 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 11.76 | 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 | 6.49 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 35.59 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.44 | J mol-1 K-1 |
| Rotational | 70.76 | J mol-1 K-1 |
| Vibrational | 4.66 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 243.86 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 186.46 | kJ mol-1 |
Molecular Orbitals
- 1 -12401.37 eV View
- 2 -4015.02 eV View
- 3 -1607.66 eV View
- 4 -1453.72 eV View
- 5 -1453.65 eV View
- 6 -1453.65 eV View
- 7 -446.77 eV View
- 8 -363.05 eV View
- 9 -363.03 eV View
- 10 -363.03 eV View
- 11 -221.49 eV View
- 12 -161.60 eV View
- 13 -161.21 eV View
- 14 -161.21 eV View
- 15 -58.85 eV View
- 16 -42.99 eV View
- 17 -42.86 eV View
- 18 -42.86 eV View
- 19 -42.49 eV View
- 20 -42.49 eV View
- 21 -34.94 eV View
- 22 -34.61 eV View
- 23 -34.61 eV View
- 24 -17.32 eV View
- 25 -5.22 eV View
- 26 -5.22 eV View
- 27 -5.16 eV View
- 28 2.12 eV View
- 29 5.75 eV View
- 30 5.75 eV View
- 31 10.15 eV View
- 32 2622.79 eV View
Calculation failed
INPUT FOR ISOTROPIC DIELECTRICS-------------------------------
EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 1.1934 0.0840 0.0214 0.0000 78.3900
2 3.5554 0.0840 0.0214 2.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Sep 10 21:34:46 2020