GENERAL INFO

Title: TMS+_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330899
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C3H9Si
Calculation type: Single point Minimum
Method: DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 H5 1.092881
C1 H7 1.099554
C1 H6 1.100005
C1 Si2 1.827464
Si2 C4 1.827537
Si2 C3 1.827453
C3 H8 1.099414
C3 H9 1.100134
C3 H10 1.092908
C4 H12 1.092894
C4 H13 1.099668
C4 H11 1.099867

Total SCF energy

Value Units
Total Energy -408.91745284 Eh
Nuclear Repulsion 166.42692248 Eh
Electronic Energy -575.34437532 Eh
One Electron Energy -882.18742190 Eh
Two Electron Energy 306.84304658 Eh
Potential Energy -816.21232324 Eh
Kinetic Energy 407.29487040 Eh
Virial Ratio 2.00398380

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00138 -0.00175 -0.00037
y 0.00138 -0.00198 -0.00060
z 0.00204 -0.00239 -0.00035
μ [Debye] 0.00200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.91745284 Eh
Final Single Point Energy -408.91383987
Nuclear Repulsion 166.42692248 Eh
Zero point vibrational energy 0.10814721 Eh
Total enthalpy -408.7967073 Eh
Final Gibbs free energy -408.83760438 Eh

Report data Creative Commons License
This HTML file Creative Commons License