GENERAL INFO

Title: /vacuum/complexes h2oaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -305.072632687 Eh
Zero-point correction 0.032631 Eh
Thermal correction to Energy 0.038628 Eh
Thermal correction to Enthalpy 0.039572 Eh
Thermal correction to Gibbs Free Energy 0.002690 Eh
Sum of electronic and zero-point Energies -305.040001 Eh
Sum of electronic and thermal Energies -305.034005 Eh
Sum of electronic and thermal Enthalpies -305.033061 Eh
Sum of electronic and thermal Free Energies -305.069943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0124 -0.0006 1.3225 10.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5205 -38.7029 -41.5303 -0.0057 -4.7759 -0.0003

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