GENERAL INFO

Title: 000083566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 N 1 O 2
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: -527.585158117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9034 -1.4799 -2.0055 3.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9982 -74.0749 -84.8567 6.9345 -7.1224 -2.2651

JOB |

Energies

Energy Value Units
SCF Done: -527.585160149 Eh
Zero-point correction 0.145909 Eh
Thermal correction to Energy 0.157021 Eh
Thermal correction to Enthalpy 0.157965 Eh
Thermal correction to Gibbs Free Energy 0.106864 Eh
Sum of electronic and zero-point Energies -527.439251 Eh
Sum of electronic and thermal Energies -527.428139 Eh
Sum of electronic and thermal Enthalpies -527.427195 Eh
Sum of electronic and thermal Free Energies -527.478297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1344 0.7456 -2.0644 3.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3216 -69.8043 -84.8111 7.2913 8.2237 2.6006

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