GENERAL INFO

Title: 000084831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54624
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: -918.915740858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4579 1.7177 0.0376 3.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4361 -68.2327 -72.5912 -0.0829 0.0100 0.2447

JOB |

Energies

Energy Value Units
SCF Done: -918.915684575 Eh
Zero-point correction 0.129976 Eh
Thermal correction to Energy 0.140056 Eh
Thermal correction to Enthalpy 0.141000 Eh
Thermal correction to Gibbs Free Energy 0.093875 Eh
Sum of electronic and zero-point Energies -918.785709 Eh
Sum of electronic and thermal Energies -918.775628 Eh
Sum of electronic and thermal Enthalpies -918.774684 Eh
Sum of electronic and thermal Free Energies -918.821809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1574 2.2233 0.0061 3.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2006 -68.3091 -72.6053 0.0527 -0.0031 -0.0102

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