GENERAL INFO

Title: 000208888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Br 4 O 8
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: -1384.91969352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2014 -1.1031 -0.2555 1.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4842 -197.3724 -225.5888 -1.4631 12.7199 0.9836

JOB |

Energies

Energy Value Units
SCF Done: -1384.91966996 Eh
Zero-point correction 0.273212 Eh
Thermal correction to Energy 0.304732 Eh
Thermal correction to Enthalpy 0.305676 Eh
Thermal correction to Gibbs Free Energy 0.200304 Eh
Sum of electronic and zero-point Energies -1384.646458 Eh
Sum of electronic and thermal Energies -1384.614938 Eh
Sum of electronic and thermal Enthalpies -1384.613994 Eh
Sum of electronic and thermal Free Energies -1384.719366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1775 1.1131 -0.2258 1.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4508 -195.3916 -223.5799 -0.5365 -15.4304 -0.0952

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