GENERAL INFO

Title: 000231238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4ClNO2
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: -971.817396333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4703 -2.9731 -0.0010 3.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0088 -75.8971 -75.6119 -12.8546 0.0008 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -971.817417746 Eh
Zero-point correction 0.103664 Eh
Thermal correction to Energy 0.112895 Eh
Thermal correction to Enthalpy 0.113839 Eh
Thermal correction to Gibbs Free Energy 0.068517 Eh
Sum of electronic and zero-point Energies -971.713753 Eh
Sum of electronic and thermal Energies -971.704523 Eh
Sum of electronic and thermal Enthalpies -971.703579 Eh
Sum of electronic and thermal Free Energies -971.748901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6816 3.2460 0.0010 3.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6279 -69.0079 -75.6121 10.3153 -0.0004 -0.0012

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