GENERAL INFO

Title: 000027020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 8 Br 4 O 5
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: -1195.12360865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7701 1.1442 -5.6593 6.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2093 -188.0761 -210.9482 -9.4098 1.2798 -16.4098

JOB |

Energies

Energy Value Units
SCF Done: -1195.12356318 Eh
Zero-point correction 0.226034 Eh
Thermal correction to Energy 0.251587 Eh
Thermal correction to Enthalpy 0.252531 Eh
Thermal correction to Gibbs Free Energy 0.166271 Eh
Sum of electronic and zero-point Energies -1194.897529 Eh
Sum of electronic and thermal Energies -1194.871976 Eh
Sum of electronic and thermal Enthalpies -1194.871032 Eh
Sum of electronic and thermal Free Energies -1194.957292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7107 1.5363 -5.5853 6.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1783 -183.6937 -213.4228 -10.5907 0.7743 -18.7845

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