GENERAL INFO

Title: /vacuum/complexes fenilno2gacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 3 Ga 1 N 1 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1819.12402734 Eh
Zero-point correction 0.095915 Eh
Thermal correction to Energy 0.110081 Eh
Thermal correction to Enthalpy 0.111025 Eh
Thermal correction to Gibbs Free Energy 0.048913 Eh
Sum of electronic and zero-point Energies -1819.028113 Eh
Sum of electronic and thermal Energies -1819.013947 Eh
Sum of electronic and thermal Enthalpies -1819.013003 Eh
Sum of electronic and thermal Free Energies -1819.075114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7405 0.0003 -0.1261 3.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3061 -114.9631 -117.9322 0.0007 -0.1822 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License