GENERAL INFO

Title: 000136416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69637
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: -452.450470047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5502 1.8894 -0.0165 1.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9800 -73.3195 -77.3229 11.6659 -0.0340 0.0199

JOB |

Energies

Energy Value Units
SCF Done: -452.450466076 Eh
Zero-point correction 0.142067 Eh
Thermal correction to Energy 0.151880 Eh
Thermal correction to Enthalpy 0.152824 Eh
Thermal correction to Gibbs Free Energy 0.105309 Eh
Sum of electronic and zero-point Energies -452.308399 Eh
Sum of electronic and thermal Energies -452.298586 Eh
Sum of electronic and thermal Enthalpies -452.297642 Eh
Sum of electronic and thermal Free Energies -452.345157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2834 -1.4924 0.0178 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3341 -64.9361 -77.3234 -12.2589 0.0539 0.0015

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