GENERAL INFO

Title: 000281658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrN2O
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: -506.500994562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0950 4.0671 -0.6952 6.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4002 -70.6495 -79.4717 12.3097 -2.5505 1.5103

JOB |

Energies

Energy Value Units
SCF Done: -506.500985042 Eh
Zero-point correction 0.137370 Eh
Thermal correction to Energy 0.147385 Eh
Thermal correction to Enthalpy 0.148329 Eh
Thermal correction to Gibbs Free Energy 0.100371 Eh
Sum of electronic and zero-point Energies -506.363615 Eh
Sum of electronic and thermal Energies -506.353600 Eh
Sum of electronic and thermal Enthalpies -506.352656 Eh
Sum of electronic and thermal Free Energies -506.400614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3801 -3.6944 0.6235 6.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1601 -70.0256 -79.4209 -14.5048 3.0951 1.5115

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