GENERAL INFO

Title: 000075060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -397.133075800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9397 -3.6979 -0.8390 4.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7756 -64.1803 -70.0430 -5.9797 -2.9892 0.2654

JOB |

Energies

Energy Value Units
SCF Done: -397.133056547 Eh
Zero-point correction 0.124894 Eh
Thermal correction to Energy 0.134370 Eh
Thermal correction to Enthalpy 0.135314 Eh
Thermal correction to Gibbs Free Energy 0.088421 Eh
Sum of electronic and zero-point Energies -397.008163 Eh
Sum of electronic and thermal Energies -396.998687 Eh
Sum of electronic and thermal Enthalpies -396.997743 Eh
Sum of electronic and thermal Free Energies -397.044635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9809 -2.5418 0.8443 4.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4480 -63.0418 -70.6548 -3.6622 0.5670 2.3868

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