GENERAL INFO

Title: geometry_CH4_CCSD(T)_cc-pVtz__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469904
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH4
Calculation type: Single point Minimum
Method: CCSD(T)

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H4 1.088928
C1 H2 1.088927
C1 H3 1.088946
C1 H5 1.088918

Total SCF energy

Value Units
Total Energy -40.21345481 Eh
Nuclear Repulsion 13.44859441 Eh
Electronic Energy -53.66204923 Eh
One Electron Energy -79.75617248 Eh
Two Electron Energy 26.09412325 Eh
Potential Energy -80.36853682 Eh
Kinetic Energy 40.15508201 Eh
Virial Ratio 2.00145368
CCSD Energy -40.43192566 Eh
CCSD(T) Energy -40.43820684 Eh
T1 diagnostic 0.007193985

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.00009 -0.00009 -0.00000
y 0.00004 -0.00003 0.00001
z 0.00002 -0.00003 -0.00001
μ [Debye] 0.00004

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -40.21345481 Eh
Final Single Point Energy -40.43820684 Eh
Nuclear Repulsion 13.44859441 Eh
Zero point vibrational energy 0.04480549 Eh
CCSD Energy -40.43192566 Eh
CCSD(T) Energy -40.43820684 Eh
Total enthalpy -40.38958923 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00004066 Eh
Rotational entropy 0.00480564 Eh
Translational entropy 0.01627961 Eh
Final entropy 0.02112592 Eh
Final Gibbs free energy -40.41071515 Eh

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