GENERAL INFO

Title: 000271818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Br2N2
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: -678.440172533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0156 6.9129 0.0361 6.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3820 -115.7893 -158.4518 -0.0126 -27.1474 0.1312

JOB |

Energies

Energy Value Units
SCF Done: -678.440149932 Eh
Zero-point correction 0.269812 Eh
Thermal correction to Energy 0.288360 Eh
Thermal correction to Enthalpy 0.289304 Eh
Thermal correction to Gibbs Free Energy 0.219123 Eh
Sum of electronic and zero-point Energies -678.170338 Eh
Sum of electronic and thermal Energies -678.151790 Eh
Sum of electronic and thermal Enthalpies -678.150846 Eh
Sum of electronic and thermal Free Energies -678.221027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -0.0014 6.9137 6.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9172 -159.9236 -110.2635 24.5813 0.0685 -0.1538

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