GENERAL INFO

Title: 000056060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 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: -920.041881756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0330 1.8185 1.5015 4.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4595 -63.7271 -74.1776 1.2632 0.6571 -3.2811

JOB |

Energies

Energy Value Units
SCF Done: -920.041885169 Eh
Zero-point correction 0.151511 Eh
Thermal correction to Energy 0.162792 Eh
Thermal correction to Enthalpy 0.163736 Eh
Thermal correction to Gibbs Free Energy 0.113969 Eh
Sum of electronic and zero-point Energies -919.890374 Eh
Sum of electronic and thermal Energies -919.879093 Eh
Sum of electronic and thermal Enthalpies -919.878149 Eh
Sum of electronic and thermal Free Energies -919.927916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2073 -1.3173 1.5464 4.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7341 -63.0228 -74.4688 0.4105 -0.8132 2.7453

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