GENERAL INFO

Title: 000017475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -859.787219168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0898 4.2636 -0.0026 4.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7136 -57.1320 -68.2138 -9.9395 0.0066 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -859.787166906 Eh
Zero-point correction 0.115341 Eh
Thermal correction to Energy 0.124038 Eh
Thermal correction to Enthalpy 0.124982 Eh
Thermal correction to Gibbs Free Energy 0.080815 Eh
Sum of electronic and zero-point Energies -859.671826 Eh
Sum of electronic and thermal Energies -859.663129 Eh
Sum of electronic and thermal Enthalpies -859.662185 Eh
Sum of electronic and thermal Free Energies -859.706352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3448 4.1904 0.0016 4.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4049 -57.9769 -68.2131 12.4651 0.0049 -0.0074

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