GENERAL INFO

Title: 000000447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -879.656199593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 -3.1061 -0.0005 3.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8528 -64.4869 -66.4282 0.5820 -0.0004 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -879.656216471 Eh
Zero-point correction 0.102798 Eh
Thermal correction to Energy 0.111355 Eh
Thermal correction to Enthalpy 0.112299 Eh
Thermal correction to Gibbs Free Energy 0.068342 Eh
Sum of electronic and zero-point Energies -879.553418 Eh
Sum of electronic and thermal Energies -879.544861 Eh
Sum of electronic and thermal Enthalpies -879.543917 Eh
Sum of electronic and thermal Free Energies -879.587874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 2.9769 0.0005 3.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6095 -63.2695 -66.4280 -0.5914 0.0006 0.0006

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