GENERAL INFO

Title: 000137806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -511.540888889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6038 -2.0467 1.7505 2.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0264 -83.1423 -77.2161 -4.8730 3.5563 0.0357

JOB |

Energies

Energy Value Units
SCF Done: -511.540858461 Eh
Zero-point correction 0.157719 Eh
Thermal correction to Energy 0.169729 Eh
Thermal correction to Enthalpy 0.170673 Eh
Thermal correction to Gibbs Free Energy 0.116806 Eh
Sum of electronic and zero-point Energies -511.383139 Eh
Sum of electronic and thermal Energies -511.371130 Eh
Sum of electronic and thermal Enthalpies -511.370186 Eh
Sum of electronic and thermal Free Energies -511.424053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5100 -2.0384 1.7900 2.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5188 -80.9960 -77.5576 -4.7124 1.4178 -0.4807

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