GENERAL INFO

Title: /vacuum/complexes sime3agnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 13 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: -782.525350536 Eh
Zero-point correction 0.184555 Eh
Thermal correction to Energy 0.199106 Eh
Thermal correction to Enthalpy 0.200050 Eh
Thermal correction to Gibbs Free Energy 0.139766 Eh
Sum of electronic and zero-point Energies -782.340796 Eh
Sum of electronic and thermal Energies -782.326244 Eh
Sum of electronic and thermal Enthalpies -782.325300 Eh
Sum of electronic and thermal Free Energies -782.385584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1187 0.0047 0.0055 10.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6568 -76.4725 -90.9735 0.0069 0.0499 0.0096

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