GENERAL INFO

Title: /vacuum/complexes ohaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 Au 1 N 1 O 1
Calculation type: Single point TS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -304.566904145 Eh
Zero-point correction 0.019805 Eh
Thermal correction to Energy 0.025283 Eh
Thermal correction to Enthalpy 0.026227 Eh
Thermal correction to Gibbs Free Energy -0.009385 Eh
Sum of electronic and zero-point Energies -304.547099 Eh
Sum of electronic and thermal Energies -304.541621 Eh
Sum of electronic and thermal Enthalpies -304.540677 Eh
Sum of electronic and thermal Free Energies -304.576289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3831 3.1594 0.0000 3.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8114 -77.4159 -45.2235 3.4987 0.0000 0.0000

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