GENERAL INFO

Title: 000271551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrNO4
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: -676.598589295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0685 4.2675 -2.1652 4.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7094 -90.7322 -92.9436 -2.7121 -2.0297 -1.7094

JOB |

Energies

Energy Value Units
SCF Done: -676.598633714 Eh
Zero-point correction 0.131011 Eh
Thermal correction to Energy 0.143882 Eh
Thermal correction to Enthalpy 0.144826 Eh
Thermal correction to Gibbs Free Energy 0.088597 Eh
Sum of electronic and zero-point Energies -676.467622 Eh
Sum of electronic and thermal Energies -676.454752 Eh
Sum of electronic and thermal Enthalpies -676.453808 Eh
Sum of electronic and thermal Free Energies -676.510036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2545 -4.5701 -1.3980 4.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7233 -89.7352 -92.9675 -6.7850 1.8451 1.3222

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