GENERAL INFO

Title: TMSH_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292119
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H10Si
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 Si2 1.884511
C1 H6 1.091314
C1 H5 1.090677
C1 H7 1.090590
Si2 C3 1.885308
Si2 C4 1.884443
Si2 H8 1.491161
C3 H11 1.091292
C3 H10 1.090704
C3 H9 1.090688
C4 H13 1.091239
C4 H14 1.090750
C4 H12 1.090536

Total SCF energy

Value Units
Total Energy -409.24632905 Eh
Nuclear Repulsion 174.64444358 Eh
Electronic Energy -583.89077263 Eh
One Electron Energy -908.14280561 Eh
Two Electron Energy 324.25203297 Eh
Potential Energy -816.85122511 Eh
Kinetic Energy 407.60489606 Eh
Virial Ratio 2.00402702
Dispersion correction -0.005448273 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.21005 -0.17682 0.03323
y 0.14586 -0.12527 0.02059
z 1.41218 -1.20039 0.21179
μ [Debye] 0.54741

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -409.24632905 Eh
Nuclear Repulsion 174.64444358 Eh
Zero point vibrational energy 0.11642751 Eh
Dispersion correction -0.005448273 Eh

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