GENERAL INFO

Title: 000104252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 1 O 1
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: -821.692417169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5769 5.1172 0.0002 5.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3174 -59.1796 -61.0941 0.3794 0.0010 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -821.692440254 Eh
Zero-point correction 0.108710 Eh
Thermal correction to Energy 0.116868 Eh
Thermal correction to Enthalpy 0.117812 Eh
Thermal correction to Gibbs Free Energy 0.075304 Eh
Sum of electronic and zero-point Energies -821.583730 Eh
Sum of electronic and thermal Energies -821.575572 Eh
Sum of electronic and thermal Enthalpies -821.574628 Eh
Sum of electronic and thermal Free Energies -821.617136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7704 -5.0150 -0.0002 5.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8499 -56.2251 -61.0942 -0.3187 -0.0014 0.0008

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