GENERAL INFO

Title: /vacuum/complexes fenilclcro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 1 Cr 1 O 3
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1004.06748281 Eh
Zero-point correction 0.090281 Eh
Thermal correction to Energy 0.100750 Eh
Thermal correction to Enthalpy 0.101695 Eh
Thermal correction to Gibbs Free Energy 0.051034 Eh
Sum of electronic and zero-point Energies -1003.977202 Eh
Sum of electronic and thermal Energies -1003.966732 Eh
Sum of electronic and thermal Enthalpies -1003.965788 Eh
Sum of electronic and thermal Free Energies -1004.016449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6893 -7.4310 0.0000 7.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7710 -127.8867 -92.9953 -4.0020 0.0000 0.0000

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