GENERAL INFO

Title: /vacuum/complexes fenilomeaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 7 Au 1 N 1 O 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: -574.928202100 Eh
Zero-point correction 0.129725 Eh
Thermal correction to Energy 0.140920 Eh
Thermal correction to Enthalpy 0.141864 Eh
Thermal correction to Gibbs Free Energy 0.090102 Eh
Sum of electronic and zero-point Energies -574.798477 Eh
Sum of electronic and thermal Energies -574.787282 Eh
Sum of electronic and thermal Enthalpies -574.786338 Eh
Sum of electronic and thermal Free Energies -574.838100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8897 -0.8571 -0.0015 9.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9880 -84.8206 -89.9983 9.4999 -0.0127 0.0008

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