GENERAL INFO

Title: 000274407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7BrO
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: -282.931848804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0996 0.0000 0.1327 0.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3279 -46.7415 -48.0752 -0.0008 -3.7000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -282.931859787 Eh
Zero-point correction 0.109486 Eh
Thermal correction to Energy 0.116005 Eh
Thermal correction to Enthalpy 0.116949 Eh
Thermal correction to Gibbs Free Energy 0.076972 Eh
Sum of electronic and zero-point Energies -282.822374 Eh
Sum of electronic and thermal Energies -282.815855 Eh
Sum of electronic and thermal Enthalpies -282.814911 Eh
Sum of electronic and thermal Free Energies -282.854888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1083 0.0000 0.1251 0.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5748 -46.7411 -47.6092 0.0000 -2.3311 0.0000

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