GENERAL INFO

Title: /vacuum/complexes fauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 F 1 Au 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -578.814298203 Eh
Zero-point correction 0.029931 Eh
Thermal correction to Energy 0.035142 Eh
Thermal correction to Enthalpy 0.036087 Eh
Thermal correction to Gibbs Free Energy 0.000128 Eh
Sum of electronic and zero-point Energies -578.784367 Eh
Sum of electronic and thermal Energies -578.779156 Eh
Sum of electronic and thermal Enthalpies -578.778212 Eh
Sum of electronic and thermal Free Energies -578.814171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2445 0.0006 -0.0009 8.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8581 -42.0248 -42.0250 -0.0034 0.0068 0.0002

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