GENERAL INFO

Title: 000022599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -472.314966897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1440 -1.3291 1.9825 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6351 -69.8695 -75.1147 7.3260 7.8901 0.6296

JOB |

Energies

Energy Value Units
SCF Done: -472.314944250 Eh
Zero-point correction 0.130654 Eh
Thermal correction to Energy 0.140797 Eh
Thermal correction to Enthalpy 0.141741 Eh
Thermal correction to Gibbs Free Energy 0.092399 Eh
Sum of electronic and zero-point Energies -472.184290 Eh
Sum of electronic and thermal Energies -472.174148 Eh
Sum of electronic and thermal Enthalpies -472.173203 Eh
Sum of electronic and thermal Free Energies -472.222545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3912 -1.2931 1.9732 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5244 -70.0101 -72.6016 8.7953 5.1347 1.2185

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