GENERAL INFO

Title: 000270897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172413
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: -951.909555083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9112 0.7620 0.0003 3.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1483 -73.5458 -77.5612 -8.4842 -0.0008 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -951.909568408 Eh
Zero-point correction 0.116162 Eh
Thermal correction to Energy 0.125294 Eh
Thermal correction to Enthalpy 0.126238 Eh
Thermal correction to Gibbs Free Energy 0.081249 Eh
Sum of electronic and zero-point Energies -951.793406 Eh
Sum of electronic and thermal Energies -951.784275 Eh
Sum of electronic and thermal Enthalpies -951.783330 Eh
Sum of electronic and thermal Free Energies -951.828319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9471 0.5471 -0.0003 3.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3359 -68.8132 -77.5616 5.2279 0.0009 -0.0011

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