GENERAL INFO

Title: 000082009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52541
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: -918.910603492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2252 -1.1076 -0.0172 1.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4314 -61.5529 -72.5456 8.8513 0.1809 0.0419

JOB |

Energies

Energy Value Units
SCF Done: -918.910615090 Eh
Zero-point correction 0.129966 Eh
Thermal correction to Energy 0.140161 Eh
Thermal correction to Enthalpy 0.141105 Eh
Thermal correction to Gibbs Free Energy 0.093510 Eh
Sum of electronic and zero-point Energies -918.780649 Eh
Sum of electronic and thermal Energies -918.770454 Eh
Sum of electronic and thermal Enthalpies -918.769510 Eh
Sum of electronic and thermal Free Energies -918.817105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4268 1.0471 0.0027 1.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9191 -58.5709 -72.5438 5.3574 -0.0138 0.0037

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