GENERAL INFO

Title: 000088691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56301
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: -488.361140503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9721 -0.8726 -0.0671 1.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8558 -61.0786 -76.6517 -4.9952 -0.1068 0.5265

JOB |

Energies

Energy Value Units
SCF Done: -488.361145868 Eh
Zero-point correction 0.119453 Eh
Thermal correction to Energy 0.129313 Eh
Thermal correction to Enthalpy 0.130257 Eh
Thermal correction to Gibbs Free Energy 0.083092 Eh
Sum of electronic and zero-point Energies -488.241693 Eh
Sum of electronic and thermal Energies -488.231833 Eh
Sum of electronic and thermal Enthalpies -488.230889 Eh
Sum of electronic and thermal Free Energies -488.278054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9801 0.8661 0.0059 1.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0097 -60.9942 -76.6729 4.0345 -0.0189 0.0103

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