GENERAL INFO

Title: 000133629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -628.084322520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3910 2.1159 1.0515 2.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3639 -97.5160 -96.2337 3.5092 4.4862 2.7803

JOB |

Energies

Energy Value Units
SCF Done: -628.084356628 Eh
Zero-point correction 0.217374 Eh
Thermal correction to Energy 0.233185 Eh
Thermal correction to Enthalpy 0.234129 Eh
Thermal correction to Gibbs Free Energy 0.169752 Eh
Sum of electronic and zero-point Energies -627.866982 Eh
Sum of electronic and thermal Energies -627.851172 Eh
Sum of electronic and thermal Enthalpies -627.850228 Eh
Sum of electronic and thermal Free Energies -627.914604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7214 1.4922 -1.7292 2.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4227 -91.3020 -99.0771 4.6075 0.2358 -2.8216

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