GENERAL INFO

Title: 000298607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClN2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -950.868737125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5787 2.4476 -0.0016 2.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5845 -64.9843 -69.1202 4.8026 0.0060 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -950.868735242 Eh
Zero-point correction 0.104926 Eh
Thermal correction to Energy 0.114181 Eh
Thermal correction to Enthalpy 0.115126 Eh
Thermal correction to Gibbs Free Energy 0.069201 Eh
Sum of electronic and zero-point Energies -950.763809 Eh
Sum of electronic and thermal Energies -950.754554 Eh
Sum of electronic and thermal Enthalpies -950.753610 Eh
Sum of electronic and thermal Free Energies -950.799534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7514 2.8140 0.0016 2.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6827 -63.4132 -69.1205 3.3738 0.0067 0.0006

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