GENERAL INFO

Title: 000275846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrO3
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: -585.463159778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4449 -0.9766 -0.1529 5.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4933 -92.0855 -81.4181 -1.7814 1.7923 -1.9073

JOB |

Energies

Energy Value Units
SCF Done: -585.463128548 Eh
Zero-point correction 0.140709 Eh
Thermal correction to Energy 0.151074 Eh
Thermal correction to Enthalpy 0.152018 Eh
Thermal correction to Gibbs Free Energy 0.103727 Eh
Sum of electronic and zero-point Energies -585.322419 Eh
Sum of electronic and thermal Energies -585.312055 Eh
Sum of electronic and thermal Enthalpies -585.311110 Eh
Sum of electronic and thermal Free Energies -585.359401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4525 5.4995 -0.4220 5.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9329 -88.4284 -85.2854 5.6700 4.9183 2.6381

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