GENERAL INFO

Title: geometry_CH2_CCSD(T)_cc-pVtz__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469467
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 1.078367
C1 H3 1.078339

Total SCF energy

Value Units
Total Energy -38.93778206 Eh
Nuclear Repulsion 6.15581326 Eh
Electronic Energy -45.09359532 Eh
One Electron Energy -63.91590554 Eh
Two Electron Energy 18.82231022 Eh
Potential Energy -77.83776754 Eh
Kinetic Energy 38.89998547 Eh
Virial Ratio 2.00097164
CCSD Energy -39.07452968 Eh
T1 diagnostic 0.009881628

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.23964 -0.15411 0.08552
y 0.17308 -0.11129 0.06180
z -0.61727 0.39695 -0.22031
μ [Debye] 0.62091

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.93778206 Eh
Final Single Point Energy -39.07792077 Eh
Nuclear Repulsion 6.15581326 Eh
Zero point vibrational energy 0.01733632 Eh
<S^2> 2.016 (expected value: 2)
CCSD Energy -39.07452968 Eh
Total enthalpy -39.05678339 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.00002886 Eh
Rotational entropy 0.00502129 Eh
Translational entropy 0.01608942 Eh
Final entropy 0.02217686 Eh
Final Gibbs free energy -39.07896024 Eh

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