GENERAL INFO

Title: 000076092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 2
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: -934.953855771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9510 0.5198 -0.0001 1.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5352 -62.5188 -73.7472 11.6870 -0.0039 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -934.953863101 Eh
Zero-point correction 0.119518 Eh
Thermal correction to Energy 0.129523 Eh
Thermal correction to Enthalpy 0.130467 Eh
Thermal correction to Gibbs Free Energy 0.083645 Eh
Sum of electronic and zero-point Energies -934.834345 Eh
Sum of electronic and thermal Energies -934.824340 Eh
Sum of electronic and thermal Enthalpies -934.823396 Eh
Sum of electronic and thermal Free Energies -934.870218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9366 0.5454 0.0001 1.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8272 -61.8445 -73.7472 -11.4323 -0.0019 0.0012

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