GENERAL INFO

Title: 000006979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3199
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: -950.892927793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5895 5.5653 0.0014 5.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8789 -61.9749 -72.0765 -4.9661 -0.0082 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -950.892928057 Eh
Zero-point correction 0.107319 Eh
Thermal correction to Energy 0.116694 Eh
Thermal correction to Enthalpy 0.117638 Eh
Thermal correction to Gibbs Free Energy 0.072109 Eh
Sum of electronic and zero-point Energies -950.785609 Eh
Sum of electronic and thermal Energies -950.776234 Eh
Sum of electronic and thermal Enthalpies -950.775290 Eh
Sum of electronic and thermal Free Energies -950.820819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5535 5.7614 0.0020 5.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8978 -63.3265 -72.0770 -9.4029 -0.0084 0.0005

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