GENERAL INFO

Title: 000012477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 N 2 O 2
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: -950.872890265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7328 -0.3882 0.0003 7.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9818 -67.3305 -72.1927 -6.1082 -0.0185 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -950.872897679 Eh
Zero-point correction 0.106733 Eh
Thermal correction to Energy 0.115675 Eh
Thermal correction to Enthalpy 0.116619 Eh
Thermal correction to Gibbs Free Energy 0.072372 Eh
Sum of electronic and zero-point Energies -950.766165 Eh
Sum of electronic and thermal Energies -950.757223 Eh
Sum of electronic and thermal Enthalpies -950.756278 Eh
Sum of electronic and thermal Free Energies -950.800526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2826 -2.6279 0.0012 7.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5917 -71.2206 -72.1934 -4.6041 -0.0184 0.0041

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