GENERAL INFO

Title: 000063206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 N 2 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: -951.933424337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8851 8.2204 0.0007 8.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3318 -71.0683 -77.4564 -12.0040 -0.0011 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -951.933434014 Eh
Zero-point correction 0.115911 Eh
Thermal correction to Energy 0.125081 Eh
Thermal correction to Enthalpy 0.126025 Eh
Thermal correction to Gibbs Free Energy 0.080772 Eh
Sum of electronic and zero-point Energies -951.817523 Eh
Sum of electronic and thermal Energies -951.808353 Eh
Sum of electronic and thermal Enthalpies -951.807409 Eh
Sum of electronic and thermal Free Energies -951.852662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0937 -8.2671 0.0007 8.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2898 -73.2554 -77.4565 -16.1345 0.0012 0.0017

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