GENERAL INFO

Title: 000222473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Br2O2
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: -756.215085792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 -3.9811 0.0219 3.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2204 -130.1678 -118.3438 -0.0888 8.3828 0.1101

JOB |

Energies

Energy Value Units
SCF Done: -756.215042441 Eh
Zero-point correction 0.249989 Eh
Thermal correction to Energy 0.268239 Eh
Thermal correction to Enthalpy 0.269184 Eh
Thermal correction to Gibbs Free Energy 0.197875 Eh
Sum of electronic and zero-point Energies -755.965053 Eh
Sum of electronic and thermal Energies -755.946803 Eh
Sum of electronic and thermal Enthalpies -755.945859 Eh
Sum of electronic and thermal Free Energies -756.017167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 3.9812 0.0000 3.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6179 -125.5042 -116.9436 -0.0017 -3.1088 -0.0012

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