GENERAL INFO

Title: 000117915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -398.326934183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6284 -0.4199 0.0002 2.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0856 -63.8631 -72.0755 8.4594 -0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -398.326904264 Eh
Zero-point correction 0.147318 Eh
Thermal correction to Energy 0.157542 Eh
Thermal correction to Enthalpy 0.158486 Eh
Thermal correction to Gibbs Free Energy 0.110758 Eh
Sum of electronic and zero-point Energies -398.179586 Eh
Sum of electronic and thermal Energies -398.169362 Eh
Sum of electronic and thermal Enthalpies -398.168418 Eh
Sum of electronic and thermal Free Energies -398.216146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5438 -0.7853 0.0002 2.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8494 -61.7606 -72.0747 8.5119 -0.0013 -0.0001

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