GENERAL INFO

Title: 000182402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -997.157662994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9018 0.6610 -0.0004 3.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7941 -81.0685 -84.2825 -5.1489 0.0017 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -997.157663338 Eh
Zero-point correction 0.171474 Eh
Thermal correction to Energy 0.182432 Eh
Thermal correction to Enthalpy 0.183376 Eh
Thermal correction to Gibbs Free Energy 0.133931 Eh
Sum of electronic and zero-point Energies -996.986190 Eh
Sum of electronic and thermal Energies -996.975231 Eh
Sum of electronic and thermal Enthalpies -996.974287 Eh
Sum of electronic and thermal Free Energies -997.023732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9048 0.6433 -0.0008 3.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3939 -81.1549 -84.2825 5.3397 -0.0081 0.0086

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