GENERAL INFO

Title: 000007030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1 O 1
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: -588.610292235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6051 2.8833 -0.0003 3.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2120 -102.5080 -90.8087 -3.5257 0.0130 -0.0217

JOB |

Energies

Energy Value Units
SCF Done: -588.610278361 Eh
Zero-point correction 0.176912 Eh
Thermal correction to Energy 0.188773 Eh
Thermal correction to Enthalpy 0.189717 Eh
Thermal correction to Gibbs Free Energy 0.136601 Eh
Sum of electronic and zero-point Energies -588.433366 Eh
Sum of electronic and thermal Energies -588.421506 Eh
Sum of electronic and thermal Enthalpies -588.420561 Eh
Sum of electronic and thermal Free Energies -588.473677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2837 -3.1441 -0.0049 3.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9182 -102.4211 -90.8108 7.9134 0.0020 -0.0421

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