GENERAL INFO

Title: 000258811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2O
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: -951.854123682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4559 -2.4098 1.0440 6.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3666 -76.6854 -77.8219 3.2761 1.1039 -2.1765

JOB |

Energies

Energy Value Units
SCF Done: -951.854126624 Eh
Zero-point correction 0.113460 Eh
Thermal correction to Energy 0.123024 Eh
Thermal correction to Enthalpy 0.123968 Eh
Thermal correction to Gibbs Free Energy 0.077380 Eh
Sum of electronic and zero-point Energies -951.740666 Eh
Sum of electronic and thermal Energies -951.731103 Eh
Sum of electronic and thermal Enthalpies -951.730159 Eh
Sum of electronic and thermal Free Energies -951.776747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2871 -4.4542 0.8840 6.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5013 -80.8007 -77.2226 2.2001 0.6114 -2.9155

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