GENERAL INFO

Title: /vacuum/complexes fenilauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 8 Au 1 P 1
Calculation type: Single point Structure
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -710.612003120 Eh
Zero-point correction 0.117408 Eh
Thermal correction to Energy 0.126914 Eh
Thermal correction to Enthalpy 0.127858 Eh
Thermal correction to Gibbs Free Energy 0.079368 Eh
Sum of electronic and zero-point Energies -710.494596 Eh
Sum of electronic and thermal Energies -710.485089 Eh
Sum of electronic and thermal Enthalpies -710.484145 Eh
Sum of electronic and thermal Free Energies -710.532635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 5.5931 0.0000 5.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4586 -57.6367 -77.9011 -0.0621 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License