GENERAL INFO

Title: 000010387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -918.887153717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3002 0.0015 0.9465 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9810 -62.7587 -74.9481 0.0024 1.9143 -0.0214

JOB |

Energies

Energy Value Units
SCF Done: -918.887187077 Eh
Zero-point correction 0.130218 Eh
Thermal correction to Energy 0.140309 Eh
Thermal correction to Enthalpy 0.141253 Eh
Thermal correction to Gibbs Free Energy 0.092038 Eh
Sum of electronic and zero-point Energies -918.756969 Eh
Sum of electronic and thermal Energies -918.746878 Eh
Sum of electronic and thermal Enthalpies -918.745934 Eh
Sum of electronic and thermal Free Energies -918.795149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3637 0.5893 0.0003 4.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0484 -74.5068 -62.7589 -0.8081 -0.0001 -0.0057

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