GENERAL INFO

Title: CH4_revDSD-PBEP86-D4_2021_def2-QZVP__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469764
Program: Orca 6.0.0 - RELEASE
Author: Mulks, Florian
Formula: CH4
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

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 1.086618
C1 H2 1.086608
C1 H3 1.086595
C1 H5 1.086616

Total SCF energy

Value Units
Total Energy -40.42712156625316 Eh
Nuclear Repulsion 13.47731762799743 Eh
Electronic Energy -53.90443919425059 Eh
One Electron Energy -79.89282951335278 Eh
Two Electron Energy 25.98839031910219 Eh
Potential Energy -80.50798660768710 Eh
Kinetic Energy 40.08086504143395 Eh
Virial Ratio 2.00863894839748

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.000008604 0.000000035 -0.000008569
y -0.000152594 0.000127893 -0.000024701
z -0.000071574 0.000041171 -0.000030403
μ [Debye] 0.000101922

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -40.42712157 Eh
Dispersion correction -0.00068278 Eh
Final Single Point Energy -40.42662768 Eh
Nuclear Repulsion 13.47731763 Eh
Zero point vibrational energy 0.04624966 Eh
Total enthalpy -40.37657214 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00003334 Eh
Rotational entropy 0.00610851 Eh
Translational entropy 0.01627961 Eh
Final entropy 0.02242146 Eh
Final Gibbs free energy -40.39899361 Eh

Report data Creative Commons License
This HTML file Creative Commons License