GENERAL INFO

Title: /vacuum/complexes fenilclauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 7 Cl 1 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: -1170.20889900 Eh
Zero-point correction 0.107884 Eh
Thermal correction to Energy 0.118606 Eh
Thermal correction to Enthalpy 0.119551 Eh
Thermal correction to Gibbs Free Energy 0.067656 Eh
Sum of electronic and zero-point Energies -1170.101015 Eh
Sum of electronic and thermal Energies -1170.090293 Eh
Sum of electronic and thermal Enthalpies -1170.089348 Eh
Sum of electronic and thermal Free Energies -1170.141243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -7.9297 0.0000 7.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8444 -77.4178 -89.2417 -0.0404 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License