GENERAL INFO

Title: 000098102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -397.365278958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9630 1.6913 1.6779 3.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0741 -67.0900 -62.6033 0.5163 -7.4473 0.9368

JOB |

Energies

Energy Value Units
SCF Done: -397.365279886 Eh
Zero-point correction 0.139098 Eh
Thermal correction to Energy 0.149909 Eh
Thermal correction to Enthalpy 0.150853 Eh
Thermal correction to Gibbs Free Energy 0.099681 Eh
Sum of electronic and zero-point Energies -397.226182 Eh
Sum of electronic and thermal Energies -397.215371 Eh
Sum of electronic and thermal Enthalpies -397.214427 Eh
Sum of electronic and thermal Free Energies -397.265599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0595 -1.1697 1.9798 3.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8151 -67.0860 -60.8135 4.4654 4.3126 1.6006

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