GENERAL INFO

Title: 000296106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClO2
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: -918.907775772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4029 -0.3916 0.1330 0.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5664 -83.2680 -71.8011 2.2738 -3.9315 1.1470

JOB |

Energies

Energy Value Units
SCF Done: -918.907784126 Eh
Zero-point correction 0.131087 Eh
Thermal correction to Energy 0.140950 Eh
Thermal correction to Enthalpy 0.141894 Eh
Thermal correction to Gibbs Free Energy 0.094244 Eh
Sum of electronic and zero-point Energies -918.776697 Eh
Sum of electronic and thermal Energies -918.766834 Eh
Sum of electronic and thermal Enthalpies -918.765890 Eh
Sum of electronic and thermal Free Energies -918.813540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3683 0.4446 0.0168 0.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3648 -55.4123 -72.5150 0.5481 -0.0031 -0.0231

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