GENERAL INFO

Title: 000079328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51442
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: -934.826731318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5182 -1.6018 0.0061 5.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9937 -67.3505 -71.0122 -0.8891 0.0247 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -934.826733814 Eh
Zero-point correction 0.117739 Eh
Thermal correction to Energy 0.126603 Eh
Thermal correction to Enthalpy 0.127547 Eh
Thermal correction to Gibbs Free Energy 0.083262 Eh
Sum of electronic and zero-point Energies -934.708995 Eh
Sum of electronic and thermal Energies -934.700131 Eh
Sum of electronic and thermal Enthalpies -934.699186 Eh
Sum of electronic and thermal Free Energies -934.743471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2708 5.2780 0.0051 5.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3850 -72.0294 -71.0121 -0.0620 0.0043 -0.0234

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