GENERAL INFO

Title: /vacuum/complexes ph3aucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Au 1 N 1 P 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: 0 1

Full point group
Full point group C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -571.815777158 Eh
Zero-point correction 0.035707 Eh
Thermal correction to Energy 0.042120 Eh
Thermal correction to Enthalpy 0.043064 Eh
Thermal correction to Gibbs Free Energy 0.005182 Eh
Sum of electronic and zero-point Energies -571.780071 Eh
Sum of electronic and thermal Energies -571.773657 Eh
Sum of electronic and thermal Enthalpies -571.772713 Eh
Sum of electronic and thermal Free Energies -571.810595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -10.4527 10.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4108 -48.4108 -57.9765 0.0000 0.0000 0.0000

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