GENERAL INFO

Title: 000104213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -488.245479182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3277 -2.5218 0.0489 5.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8275 -68.9883 -73.7731 3.7722 -0.0933 -0.1441

JOB |

Energies

Energy Value Units
SCF Done: -488.245466114 Eh
Zero-point correction 0.116834 Eh
Thermal correction to Energy 0.126397 Eh
Thermal correction to Enthalpy 0.127341 Eh
Thermal correction to Gibbs Free Energy 0.080117 Eh
Sum of electronic and zero-point Energies -488.128632 Eh
Sum of electronic and thermal Energies -488.119069 Eh
Sum of electronic and thermal Enthalpies -488.118125 Eh
Sum of electronic and thermal Free Energies -488.165350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0747 4.5591 0.0602 5.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4811 -68.4607 -73.7729 -8.9947 -0.0692 0.1990

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