GENERAL INFO

Title: 000038252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1071.09408800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2510 0.8335 0.0002 2.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3040 -85.4875 -97.5425 -5.4192 0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1071.09405421 Eh
Zero-point correction 0.154162 Eh
Thermal correction to Energy 0.165474 Eh
Thermal correction to Enthalpy 0.166418 Eh
Thermal correction to Gibbs Free Energy 0.116184 Eh
Sum of electronic and zero-point Energies -1070.939892 Eh
Sum of electronic and thermal Energies -1070.928581 Eh
Sum of electronic and thermal Enthalpies -1070.927637 Eh
Sum of electronic and thermal Free Energies -1070.977870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2935 0.7070 0.0002 2.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9787 -84.7957 -97.5423 -4.8322 0.0007 0.0001

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