GENERAL INFO

Title: 000007693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 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: -858.579346966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3869 0.0000 0.0196 1.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2025 -54.5554 -65.7038 0.0005 0.1862 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -858.579346878 Eh
Zero-point correction 0.091650 Eh
Thermal correction to Energy 0.099510 Eh
Thermal correction to Enthalpy 0.100454 Eh
Thermal correction to Gibbs Free Energy 0.057937 Eh
Sum of electronic and zero-point Energies -858.487697 Eh
Sum of electronic and thermal Energies -858.479837 Eh
Sum of electronic and thermal Enthalpies -858.478892 Eh
Sum of electronic and thermal Free Energies -858.521410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3870 0.0000 -0.0028 1.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4247 -54.5554 -65.7023 0.0000 -0.0251 0.0000

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