GENERAL INFO

Title: 000082604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -820.521695999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3249 2.0020 -0.0005 3.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8910 -59.2459 -59.3073 7.4847 -0.0027 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -820.521676298 Eh
Zero-point correction 0.086702 Eh
Thermal correction to Energy 0.094222 Eh
Thermal correction to Enthalpy 0.095166 Eh
Thermal correction to Gibbs Free Energy 0.053250 Eh
Sum of electronic and zero-point Energies -820.434974 Eh
Sum of electronic and thermal Energies -820.427454 Eh
Sum of electronic and thermal Enthalpies -820.426510 Eh
Sum of electronic and thermal Free Energies -820.468426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6089 1.4282 0.0005 3.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4919 -61.4775 -59.3082 -8.6093 -0.0029 0.0005

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