GENERAL INFO

Title: geometry_mp2_ch2_CCSD(T)_def2-TZVP__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469611
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Single point Minimum
Method: CCSD(T)

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 1.080330
C1 H3 1.080356

Total SCF energy

Value Units
Total Energy -38.93817583 Eh
Nuclear Repulsion 6.14428370 Eh
Electronic Energy -45.08245953 Eh
One Electron Energy -63.89169100 Eh
Two Electron Energy 18.80923147 Eh
Potential Energy -77.84313506 Eh
Kinetic Energy 38.90495924 Eh
Virial Ratio 2.00085379
CCSD Energy -39.0702707 Eh
T1 diagnostic 0.010265187

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.23912 -0.14891 0.09021
y 0.17275 -0.10756 0.06518
z -0.61606 0.38366 -0.23240
μ [Debye] 0.65496

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.93817583 Eh
Final Single Point Energy -39.07339944 Eh
Nuclear Repulsion 6.1442837 Eh
Zero point vibrational energy 0.01731348 Eh
<S^2> 2.016 (expected value: 2)
CCSD Energy -39.0702707 Eh
Total enthalpy -39.05228404 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.00002993 Eh
Rotational entropy 0.00502365 Eh
Translational entropy 0.01608942 Eh
Final entropy 0.02218029 Eh
Final Gibbs free energy -39.07446432 Eh

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