GENERAL INFO

Title: 000055261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37183
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: -375.101343057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 -3.9283 -0.0012 3.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0335 -59.9962 -64.1041 5.8281 0.0035 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -375.101358877 Eh
Zero-point correction 0.107403 Eh
Thermal correction to Energy 0.116097 Eh
Thermal correction to Enthalpy 0.117041 Eh
Thermal correction to Gibbs Free Energy 0.072188 Eh
Sum of electronic and zero-point Energies -374.993956 Eh
Sum of electronic and thermal Energies -374.985262 Eh
Sum of electronic and thermal Enthalpies -374.984318 Eh
Sum of electronic and thermal Free Energies -375.029171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2739 2.1730 0.0012 3.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0524 -62.1969 -64.1039 1.5097 -0.0034 -0.0023

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