Oxocalcium
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 | 4.68 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 13.36 | 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 | 3.16 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 32.26 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 158.94 | J mol-1 K-1 |
| Rotational | 60.90 | J mol-1 K-1 |
| Vibrational | 1.10 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 220.94 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 184.57 | kJ mol-1 |
Molecular Orbitals
- 1 -4014.29 eV View
- 2 -550.41 eV View
- 3 -446.02 eV View
- 4 -362.27 eV View
- 5 -362.25 eV View
- 6 -362.25 eV View
- 7 -57.96 eV View
- 8 -34.64 eV View
- 9 -33.67 eV View
- 10 -33.67 eV View
- 11 -29.70 eV View
- 12 -10.46 eV View
- 13 -10.46 eV View
- 14 -4.01 eV View
- 15 3.91 eV View
- 16 6.05 eV View
- 17 6.05 eV View
- 18 10.26 eV View
Calculation failed
INPUT FOR ISOTROPIC DIELECTRICS-------------------------------
EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 1.1221 -0.0878 0.0317 0.0000 78.3900
2 3.1156 -0.0878 0.0317 1.5000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sat Sep 5 10:31:39 2020