GENERAL INFO

Title: 000241737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClO2
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: -917.703393996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4681 2.0401 0.0005 4.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6846 -59.9575 -70.1023 -6.3255 -0.0024 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -917.703398254 Eh
Zero-point correction 0.109177 Eh
Thermal correction to Energy 0.117782 Eh
Thermal correction to Enthalpy 0.118726 Eh
Thermal correction to Gibbs Free Energy 0.074906 Eh
Sum of electronic and zero-point Energies -917.594221 Eh
Sum of electronic and thermal Energies -917.585616 Eh
Sum of electronic and thermal Enthalpies -917.584672 Eh
Sum of electronic and thermal Free Energies -917.628492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4897 2.0029 -0.0005 4.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5557 -59.9976 -70.1023 6.9429 -0.0022 0.0025

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