GENERAL INFO

Title: /vacuum/complexes nh2aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1572.48881236 Eh
Zero-point correction 0.029435 Eh
Thermal correction to Energy 0.037532 Eh
Thermal correction to Enthalpy 0.038477 Eh
Thermal correction to Gibbs Free Energy -0.005876 Eh
Sum of electronic and zero-point Energies -1572.459377 Eh
Sum of electronic and thermal Energies -1572.451280 Eh
Sum of electronic and thermal Enthalpies -1572.450336 Eh
Sum of electronic and thermal Free Energies -1572.494688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -3.1054 1.1641 3.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6471 -86.1697 -74.5683 0.0000 -0.0006 -4.2038

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