GENERAL INFO

Title: 000068511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 1 O 3
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: -430.852890410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6744 -3.4341 0.0008 3.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9627 -62.3121 -61.3292 2.7754 -0.0021 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -430.852876732 Eh
Zero-point correction 0.071666 Eh
Thermal correction to Energy 0.079759 Eh
Thermal correction to Enthalpy 0.080703 Eh
Thermal correction to Gibbs Free Energy 0.036964 Eh
Sum of electronic and zero-point Energies -430.781211 Eh
Sum of electronic and thermal Energies -430.773117 Eh
Sum of electronic and thermal Enthalpies -430.772173 Eh
Sum of electronic and thermal Free Energies -430.815913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0807 3.4989 0.0006 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5814 -61.8143 -61.3295 3.8376 0.0062 -0.0009

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