GENERAL INFO

Title: 000090364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -375.091542011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4183 5.2212 0.0008 5.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8707 -60.7258 -64.0136 0.3278 -0.0019 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -375.091529370 Eh
Zero-point correction 0.108128 Eh
Thermal correction to Energy 0.116548 Eh
Thermal correction to Enthalpy 0.117493 Eh
Thermal correction to Gibbs Free Energy 0.073569 Eh
Sum of electronic and zero-point Energies -374.983401 Eh
Sum of electronic and thermal Energies -374.974981 Eh
Sum of electronic and thermal Enthalpies -374.974037 Eh
Sum of electronic and thermal Free Energies -375.017961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2504 2.3542 0.0008 5.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5029 -54.4015 -64.0135 1.0017 0.0005 0.0020

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