GENERAL INFO

Title: geometry_CH2_MP2_DEF2-QZVPP__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469886
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Single point Minimum
Method: MP2

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.070139
C1 H3 1.070083

Total SCF energy

Value Units
Total Energy -38.94086846 Eh
Nuclear Repulsion 6.20339236 Eh
Electronic Energy -45.14426081 Eh
One Electron Energy -64.00273937 Eh
Two Electron Energy 18.85847856 Eh
Potential Energy -77.87609900 Eh
Kinetic Energy 38.93523054 Eh
Virial Ratio 2.00014480

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x 0.23864 -0.15502 0.08361
y 0.17235 -0.11190 0.06045
z -0.61464 0.39913 -0.21551
μ [Debye] 0.60732

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.94086846 Eh
Final Single Point Energy -39.08932643 Eh
Nuclear Repulsion 6.20339236 Eh
Zero point vibrational energy 0.01776566 Eh
<S^2> 2.016 (expected value: 2)
Total enthalpy -39.06776207 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.00002597 Eh
Rotational entropy 0.0050021 Eh
Translational entropy 0.01608942 Eh
Final entropy 0.02215478 Eh
Final Gibbs free energy -39.08991685 Eh

Report data Creative Commons License
This HTML file Creative Commons License