GENERAL INFO

Title: 000001686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Br 1 O 2
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: -739.878972468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1068 3.5303 -0.3191 3.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5902 -111.3513 -118.0472 -16.4753 1.3693 -0.0746

JOB |

Energies

Energy Value Units
SCF Done: -739.878984394 Eh
Zero-point correction 0.193868 Eh
Thermal correction to Energy 0.208152 Eh
Thermal correction to Enthalpy 0.209096 Eh
Thermal correction to Gibbs Free Energy 0.149943 Eh
Sum of electronic and zero-point Energies -739.685116 Eh
Sum of electronic and thermal Energies -739.670833 Eh
Sum of electronic and thermal Enthalpies -739.669889 Eh
Sum of electronic and thermal Free Energies -739.729042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2972 -3.5335 0.0295 3.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0693 -109.9731 -118.0127 20.7311 -0.0986 0.3456

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