GENERAL INFO

Title: /vacuum/complexes chch2aucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 3 Au 1 N 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: -306.729753314 Eh
Zero-point correction 0.048532 Eh
Thermal correction to Energy 0.054971 Eh
Thermal correction to Enthalpy 0.055915 Eh
Thermal correction to Gibbs Free Energy 0.016726 Eh
Sum of electronic and zero-point Energies -306.681221 Eh
Sum of electronic and thermal Energies -306.674782 Eh
Sum of electronic and thermal Enthalpies -306.673838 Eh
Sum of electronic and thermal Free Energies -306.713027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2742 -1.8718 0.0000 4.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0659 -61.5031 -54.1476 -16.3417 0.0000 0.0000

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