GENERAL INFO

Title: 000090491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 O 1
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: -842.530959821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 2.6670 0.0000 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2181 -62.6977 -68.0507 2.5764 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -842.530947762 Eh
Zero-point correction 0.105255 Eh
Thermal correction to Energy 0.112687 Eh
Thermal correction to Enthalpy 0.113631 Eh
Thermal correction to Gibbs Free Energy 0.072663 Eh
Sum of electronic and zero-point Energies -842.425693 Eh
Sum of electronic and thermal Energies -842.418261 Eh
Sum of electronic and thermal Enthalpies -842.417316 Eh
Sum of electronic and thermal Free Energies -842.458285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5143 1.5686 0.0000 2.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4799 -57.2411 -68.0505 -4.4859 0.0004 -0.0003

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