GENERAL INFO

Title: 000265843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Br2O2
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: -713.405447873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.6420 0.0017 6.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6507 -126.0095 -123.2908 0.0000 -0.0014 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -713.405447873 Eh
Zero-point correction 0.155668 Eh
Thermal correction to Energy 0.170336 Eh
Thermal correction to Enthalpy 0.171280 Eh
Thermal correction to Gibbs Free Energy 0.111032 Eh
Sum of electronic and zero-point Energies -713.249779 Eh
Sum of electronic and thermal Energies -713.235112 Eh
Sum of electronic and thermal Enthalpies -713.234168 Eh
Sum of electronic and thermal Free Energies -713.294416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.6420 0.0017 6.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6507 -128.6044 -123.2908 0.0000 -0.0014 0.0024

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