GENERAL INFO

Title: 000284940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Br2O2
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: -753.896014697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5478 1.7576 0.0095 3.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9614 -112.7845 -140.1224 -5.5222 -5.5539 -0.5269

JOB |

Energies

Energy Value Units
SCF Done: -753.896016339 Eh
Zero-point correction 0.207568 Eh
Thermal correction to Energy 0.223919 Eh
Thermal correction to Enthalpy 0.224864 Eh
Thermal correction to Gibbs Free Energy 0.161006 Eh
Sum of electronic and zero-point Energies -753.688449 Eh
Sum of electronic and thermal Energies -753.672097 Eh
Sum of electronic and thermal Enthalpies -753.671153 Eh
Sum of electronic and thermal Free Energies -753.735010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4645 1.8449 -0.3143 3.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5417 -112.4133 -136.6979 -8.5644 -5.2291 -7.6243

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