GENERAL INFO

Title: 000247986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClNO2
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: -895.674527401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2572 0.3658 0.0000 1.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7755 -72.3278 -64.5568 -4.0213 -0.0011 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -895.674533138 Eh
Zero-point correction 0.090635 Eh
Thermal correction to Energy 0.099151 Eh
Thermal correction to Enthalpy 0.100095 Eh
Thermal correction to Gibbs Free Energy 0.056097 Eh
Sum of electronic and zero-point Energies -895.583899 Eh
Sum of electronic and thermal Energies -895.575383 Eh
Sum of electronic and thermal Enthalpies -895.574438 Eh
Sum of electronic and thermal Free Energies -895.618436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3013 0.1450 0.0000 1.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0703 -73.1571 -64.5569 -1.2274 -0.0011 0.0002

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