GENERAL INFO

Title: 000288243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Br2O
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: -413.478007952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -1.2509 -0.5636 1.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0796 -90.7229 -82.5552 -0.0762 0.4557 -1.0015

JOB |

Energies

Energy Value Units
SCF Done: -413.477992927 Eh
Zero-point correction 0.184220 Eh
Thermal correction to Energy 0.195032 Eh
Thermal correction to Enthalpy 0.195977 Eh
Thermal correction to Gibbs Free Energy 0.145014 Eh
Sum of electronic and zero-point Energies -413.293772 Eh
Sum of electronic and thermal Energies -413.282961 Eh
Sum of electronic and thermal Enthalpies -413.282016 Eh
Sum of electronic and thermal Free Energies -413.332979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -1.3630 -0.1541 1.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0930 -91.7811 -82.7588 0.0175 0.0084 1.3414

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