GENERAL INFO

Title: geometry_mp2_ch4_CCSD(T)_def2-TZVP__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469942
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 1.091153
C1 H2 1.091156
C1 H3 1.091155
C1 H5 1.091144

Total SCF energy

Value Units
Total Energy -40.21301079 Eh
Nuclear Repulsion 13.42120183 Eh
Electronic Energy -53.63421262 Eh
One Electron Energy -79.70263993 Eh
Two Electron Energy 26.06842731 Eh
Potential Energy -80.36570863 Eh
Kinetic Energy 40.15269784 Eh
Virial Ratio 2.00150209
CCSD Energy -40.42229176 Eh
CCSD(T) Energy -40.427996 Eh
T1 diagnostic 0.007747957

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x 0.00002 -0.00002 0.00000
y 0.00001 0.00002 0.00004
z 0.00002 -0.00000 0.00002
μ [Debye] 0.00010

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -40.21301079 Eh
Final Single Point Energy -40.427996 Eh
Nuclear Repulsion 13.42120183 Eh
Zero point vibrational energy 0.04484129 Eh
CCSD Energy -40.42229176 Eh
CCSD(T) Energy -40.427996 Eh
Total enthalpy -40.37934371 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00003934 Eh
Rotational entropy 0.00481142 Eh
Translational entropy 0.01627961 Eh
Final entropy 0.02113037 Eh
Final Gibbs free energy -40.40047408 Eh

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