GENERAL INFO

Title: 000112634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Br 1 O 5 P 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: -965.712147845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2826 4.2797 -1.7476 6.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0005 -89.7224 -102.5076 7.1300 -1.2127 3.5707

JOB |

Energies

Energy Value Units
SCF Done: -965.712172300 Eh
Zero-point correction 0.182153 Eh
Thermal correction to Energy 0.199201 Eh
Thermal correction to Enthalpy 0.200145 Eh
Thermal correction to Gibbs Free Energy 0.133644 Eh
Sum of electronic and zero-point Energies -965.530019 Eh
Sum of electronic and thermal Energies -965.512972 Eh
Sum of electronic and thermal Enthalpies -965.512027 Eh
Sum of electronic and thermal Free Energies -965.578529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1768 -3.6952 -2.9343 6.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5053 -86.9761 -104.1001 4.0559 2.5987 0.9378

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