GENERAL INFO

Title: 000004707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4760
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 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: -826.760827148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8563 -7.5088 0.9217 7.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5210 -112.4273 -131.2164 5.2931 -0.6378 -2.4685

JOB |

Energies

Energy Value Units
SCF Done: -826.760871392 Eh
Zero-point correction 0.238783 Eh
Thermal correction to Energy 0.256340 Eh
Thermal correction to Enthalpy 0.257284 Eh
Thermal correction to Gibbs Free Energy 0.190412 Eh
Sum of electronic and zero-point Energies -826.522088 Eh
Sum of electronic and thermal Energies -826.504532 Eh
Sum of electronic and thermal Enthalpies -826.503587 Eh
Sum of electronic and thermal Free Energies -826.570459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2136 7.0961 0.0401 7.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9383 -112.8716 -131.5326 15.0657 0.1671 0.1552

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