GENERAL INFO

Title: 000132690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 O 4
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: -1222.57327961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9627 -0.3030 -0.5387 5.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6867 -107.5288 -101.5852 -15.2479 -8.5696 2.2723

JOB |

Energies

Energy Value Units
SCF Done: -1222.57328216 Eh
Zero-point correction 0.181120 Eh
Thermal correction to Energy 0.197290 Eh
Thermal correction to Enthalpy 0.198235 Eh
Thermal correction to Gibbs Free Energy 0.134619 Eh
Sum of electronic and zero-point Energies -1222.392162 Eh
Sum of electronic and thermal Energies -1222.375992 Eh
Sum of electronic and thermal Enthalpies -1222.375048 Eh
Sum of electronic and thermal Free Energies -1222.438663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9679 -0.4864 0.3000 5.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9023 -102.7727 -105.8223 17.7379 2.0291 -3.2870

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