GENERAL INFO

Title: 000002426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Br 1 N 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -826.783560138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0346 7.7551 0.6433 9.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6112 -114.0706 -133.1863 -3.5781 0.5701 0.4165

JOB |

Energies

Energy Value Units
SCF Done: -826.783597777 Eh
Zero-point correction 0.240316 Eh
Thermal correction to Energy 0.257525 Eh
Thermal correction to Enthalpy 0.258469 Eh
Thermal correction to Gibbs Free Energy 0.193792 Eh
Sum of electronic and zero-point Energies -826.543282 Eh
Sum of electronic and thermal Energies -826.526073 Eh
Sum of electronic and thermal Enthalpies -826.525129 Eh
Sum of electronic and thermal Free Energies -826.589806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3576 6.5451 0.0301 9.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0770 -112.7541 -133.0252 8.4632 -0.2094 1.7451

JOB |

Energies

Energy Value Units
SCF Done: -826.783597777 Eh
Zero-point correction 0.240316 Eh
Thermal correction to Energy 0.257525 Eh
Thermal correction to Enthalpy 0.258469 Eh
Thermal correction to Gibbs Free Energy 0.193792 Eh
Sum of electronic and zero-point Energies -826.543282 Eh
Sum of electronic and thermal Energies -826.526073 Eh
Sum of electronic and thermal Enthalpies -826.525129 Eh
Sum of electronic and thermal Free Energies -826.589806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3576 6.5451 0.0301 9.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0770 -112.7541 -133.0252 8.4632 -0.2094 1.7451

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