GENERAL INFO

Title: 000140785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -527.571299178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5790 0.3918 0.0008 2.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0071 -88.1367 -79.5858 -2.9189 -0.0032 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -527.571332216 Eh
Zero-point correction 0.145435 Eh
Thermal correction to Energy 0.157343 Eh
Thermal correction to Enthalpy 0.158287 Eh
Thermal correction to Gibbs Free Energy 0.104700 Eh
Sum of electronic and zero-point Energies -527.425897 Eh
Sum of electronic and thermal Energies -527.413989 Eh
Sum of electronic and thermal Enthalpies -527.413045 Eh
Sum of electronic and thermal Free Energies -527.466632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6090 0.0321 -0.0002 2.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8097 -88.5025 -79.5859 0.2720 0.0008 0.0008

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