GENERAL INFO

Title: /vacuum/complexes sih3-agnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 N 2 Si 1 Ag 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -664.547763480 Eh
Zero-point correction 0.097729 Eh
Thermal correction to Energy 0.106946 Eh
Thermal correction to Enthalpy 0.107891 Eh
Thermal correction to Gibbs Free Energy 0.060222 Eh
Sum of electronic and zero-point Energies -664.450035 Eh
Sum of electronic and thermal Energies -664.440817 Eh
Sum of electronic and thermal Enthalpies -664.439873 Eh
Sum of electronic and thermal Free Energies -664.487541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0882 -0.0037 0.0003 11.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6754 -55.0384 -69.7517 0.0164 -0.0029 -0.0001

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