GENERAL INFO

Title: 000142228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -434.206389149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5148 0.7880 0.0006 1.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5629 -55.2908 -71.3219 -10.5628 -0.0023 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -434.206373536 Eh
Zero-point correction 0.123485 Eh
Thermal correction to Energy 0.133299 Eh
Thermal correction to Enthalpy 0.134243 Eh
Thermal correction to Gibbs Free Energy 0.087440 Eh
Sum of electronic and zero-point Energies -434.082889 Eh
Sum of electronic and thermal Energies -434.073075 Eh
Sum of electronic and thermal Enthalpies -434.072131 Eh
Sum of electronic and thermal Free Energies -434.118934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4851 -0.8428 -0.0006 1.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3842 -54.6396 -71.3220 10.7583 0.0029 -0.0004

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