GENERAL INFO

Title: 000254249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClNO2
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: -934.919110703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7260 -0.6067 -0.0003 2.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9886 -71.1983 -70.5119 13.8580 -0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -934.919110939 Eh
Zero-point correction 0.118067 Eh
Thermal correction to Energy 0.128368 Eh
Thermal correction to Enthalpy 0.129312 Eh
Thermal correction to Gibbs Free Energy 0.080944 Eh
Sum of electronic and zero-point Energies -934.801044 Eh
Sum of electronic and thermal Energies -934.790743 Eh
Sum of electronic and thermal Enthalpies -934.789799 Eh
Sum of electronic and thermal Free Energies -934.838167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7249 0.6117 0.0003 2.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1146 -71.1890 -70.5119 -13.5141 -0.0001 -0.0010

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