GENERAL INFO

Title: 000286545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191147
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: -951.909238458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2927 3.1320 0.0015 3.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1321 -71.6934 -77.5504 -6.4133 -0.0041 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -951.909196806 Eh
Zero-point correction 0.116025 Eh
Thermal correction to Energy 0.125183 Eh
Thermal correction to Enthalpy 0.126127 Eh
Thermal correction to Gibbs Free Energy 0.081017 Eh
Sum of electronic and zero-point Energies -951.793172 Eh
Sum of electronic and thermal Energies -951.784014 Eh
Sum of electronic and thermal Enthalpies -951.783069 Eh
Sum of electronic and thermal Free Energies -951.828180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4802 -2.9855 -0.0015 3.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9258 -71.0858 -77.5495 6.8335 0.0045 -0.0009

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