GENERAL INFO

Title: 000134626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 N 4
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: -696.592095821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2842 1.3569 0.4146 1.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5360 -104.7413 -104.9226 -1.1395 -0.3703 3.5669

JOB |

Energies

Energy Value Units
SCF Done: -696.592094453 Eh
Zero-point correction 0.233163 Eh
Thermal correction to Energy 0.248633 Eh
Thermal correction to Enthalpy 0.249577 Eh
Thermal correction to Gibbs Free Energy 0.189248 Eh
Sum of electronic and zero-point Energies -696.358932 Eh
Sum of electronic and thermal Energies -696.343461 Eh
Sum of electronic and thermal Enthalpies -696.342517 Eh
Sum of electronic and thermal Free Energies -696.402846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2065 -1.4796 0.1364 1.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1659 -103.3982 -106.1601 -2.5124 0.1353 -3.2329

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