GENERAL INFO

Title: /vacuum/complexes sime3aucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 9 Au 1 N 1 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: -638.033984425 Eh
Zero-point correction 0.118056 Eh
Thermal correction to Energy 0.130013 Eh
Thermal correction to Enthalpy 0.130957 Eh
Thermal correction to Gibbs Free Energy 0.078689 Eh
Sum of electronic and zero-point Energies -637.915929 Eh
Sum of electronic and thermal Energies -637.903971 Eh
Sum of electronic and thermal Enthalpies -637.903027 Eh
Sum of electronic and thermal Free Energies -637.955295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3707 -0.0023 -0.0042 6.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1249 -77.4781 -77.4754 0.0111 0.0157 -0.0004

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