GENERAL INFO

Title: 000230146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Br2ClO4
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: -1442.00836721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0972 3.0739 2.8629 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4181 -164.7328 -162.7491 5.1843 6.0377 -3.1995

JOB |

Energies

Energy Value Units
SCF Done: -1442.00836547 Eh
Zero-point correction 0.259262 Eh
Thermal correction to Energy 0.282373 Eh
Thermal correction to Enthalpy 0.283317 Eh
Thermal correction to Gibbs Free Energy 0.200474 Eh
Sum of electronic and zero-point Energies -1441.749103 Eh
Sum of electronic and thermal Energies -1441.725993 Eh
Sum of electronic and thermal Enthalpies -1441.725048 Eh
Sum of electronic and thermal Free Energies -1441.807891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3741 3.8268 2.3480 4.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6412 -158.5165 -160.9420 6.6262 4.7150 0.2838

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