GENERAL INFO

Title: 000112787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Br 4 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: -1200.87076600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7294 2.6711 2.8822 4.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5029 -209.8306 -203.7697 17.1054 -9.2416 -5.7070

JOB |

Energies

Energy Value Units
SCF Done: -1200.87070395 Eh
Zero-point correction 0.320852 Eh
Thermal correction to Energy 0.350879 Eh
Thermal correction to Enthalpy 0.351823 Eh
Thermal correction to Gibbs Free Energy 0.252329 Eh
Sum of electronic and zero-point Energies -1200.549852 Eh
Sum of electronic and thermal Energies -1200.519825 Eh
Sum of electronic and thermal Enthalpies -1200.518881 Eh
Sum of electronic and thermal Free Energies -1200.618375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2063 2.4209 3.4854 4.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5131 -192.7424 -206.0948 19.1873 -1.0761 -3.8777

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