GENERAL INFO

Title: /vacuum/complexes sih3-conh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 18 Co 1 N 5 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -719.516778513 Eh
Zero-point correction 0.225505 Eh
Thermal correction to Energy 0.241595 Eh
Thermal correction to Enthalpy 0.242539 Eh
Thermal correction to Gibbs Free Energy 0.183102 Eh
Sum of electronic and zero-point Energies -719.291273 Eh
Sum of electronic and thermal Energies -719.275184 Eh
Sum of electronic and thermal Enthalpies -719.274240 Eh
Sum of electronic and thermal Free Energies -719.333677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1491 0.1866 0.0543 5.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7460 -28.8129 -28.9151 -0.6289 -0.0422 0.0649

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