GENERAL INFO

Title: 000007683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -452.449103353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5033 -4.2103 -0.0075 4.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8182 -68.5822 -77.3040 9.3021 0.0328 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -452.449083268 Eh
Zero-point correction 0.141920 Eh
Thermal correction to Energy 0.151829 Eh
Thermal correction to Enthalpy 0.152773 Eh
Thermal correction to Gibbs Free Energy 0.104831 Eh
Sum of electronic and zero-point Energies -452.307164 Eh
Sum of electronic and thermal Energies -452.297254 Eh
Sum of electronic and thermal Enthalpies -452.296310 Eh
Sum of electronic and thermal Free Energies -452.344252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7447 4.0572 0.0091 4.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8610 -69.3119 -77.3034 -14.0547 -0.0442 -0.0083

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