GENERAL INFO

Title: /vacuum/complexes fenilcro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -544.466120723 Eh
Zero-point correction 0.099735 Eh
Thermal correction to Energy 0.108047 Eh
Thermal correction to Enthalpy 0.108991 Eh
Thermal correction to Gibbs Free Energy 0.065777 Eh
Sum of electronic and zero-point Energies -544.366386 Eh
Sum of electronic and thermal Energies -544.358074 Eh
Sum of electronic and thermal Enthalpies -544.357129 Eh
Sum of electronic and thermal Free Energies -544.400344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3997 -0.0302 -0.0007 6.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8665 -75.2309 -81.7487 0.0107 -0.0023 0.0001

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