GENERAL INFO

Title: /vacuum/ligands sime3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Si 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -409.249970933 Eh
Zero-point correction 0.107296 Eh
Thermal correction to Energy 0.114684 Eh
Thermal correction to Enthalpy 0.115629 Eh
Thermal correction to Gibbs Free Energy 0.077281 Eh
Sum of electronic and zero-point Energies -409.142675 Eh
Sum of electronic and thermal Energies -409.135286 Eh
Sum of electronic and thermal Enthalpies -409.134342 Eh
Sum of electronic and thermal Free Energies -409.172690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 2.7699 2.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8152 -48.8073 -54.8105 0.0007 -0.0035 -0.0071

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