GENERAL INFO

Title: 000038384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 N 1 O 1
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: -413.163432724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9804 -1.0628 0.0079 6.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3894 -66.6698 -68.3245 -4.2104 -0.0216 0.0343

JOB |

Energies

Energy Value Units
SCF Done: -413.163452483 Eh
Zero-point correction 0.113770 Eh
Thermal correction to Energy 0.122835 Eh
Thermal correction to Enthalpy 0.123779 Eh
Thermal correction to Gibbs Free Energy 0.077055 Eh
Sum of electronic and zero-point Energies -413.049683 Eh
Sum of electronic and thermal Energies -413.040618 Eh
Sum of electronic and thermal Enthalpies -413.039674 Eh
Sum of electronic and thermal Free Energies -413.086398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8815 -1.5183 0.0007 6.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5645 -67.5025 -68.3254 2.8110 -0.0094 -0.0060

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