GENERAL INFO

Title: 000251595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9BrO6
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: -735.988736095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9231 -2.6675 -3.7145 4.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2499 -89.5112 -94.0846 -0.5280 3.6557 5.3628

JOB |

Energies

Energy Value Units
SCF Done: -735.988675878 Eh
Zero-point correction 0.158185 Eh
Thermal correction to Energy 0.175269 Eh
Thermal correction to Enthalpy 0.176213 Eh
Thermal correction to Gibbs Free Energy 0.110577 Eh
Sum of electronic and zero-point Energies -735.830491 Eh
Sum of electronic and thermal Energies -735.813407 Eh
Sum of electronic and thermal Enthalpies -735.812463 Eh
Sum of electronic and thermal Free Energies -735.878099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 4.6129 0.7006 4.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8462 -82.2747 -96.7609 0.2504 0.9412 -0.6844

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