GENERAL INFO

Title: /vacuum/complexes cnaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 Au 1 N 2
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -321.622894115 Eh
Zero-point correction 0.015653 Eh
Thermal correction to Energy 0.021594 Eh
Thermal correction to Enthalpy 0.022538 Eh
Thermal correction to Gibbs Free Energy -0.013344 Eh
Sum of electronic and zero-point Energies -321.607241 Eh
Sum of electronic and thermal Energies -321.601300 Eh
Sum of electronic and thermal Enthalpies -321.600356 Eh
Sum of electronic and thermal Free Energies -321.636238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0015 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0265 -49.0265 -99.0744 0.0000 0.0000 0.0000

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