GENERAL INFO

Title: 000238709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Br2N2
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: -677.295647320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3657 -3.1404 1.4514 4.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1579 -119.4030 -117.1318 -2.5003 -0.9942 0.8948

JOB |

Energies

Energy Value Units
SCF Done: -677.295626388 Eh
Zero-point correction 0.244446 Eh
Thermal correction to Energy 0.262650 Eh
Thermal correction to Enthalpy 0.263594 Eh
Thermal correction to Gibbs Free Energy 0.196567 Eh
Sum of electronic and zero-point Energies -677.051180 Eh
Sum of electronic and thermal Energies -677.032977 Eh
Sum of electronic and thermal Enthalpies -677.032033 Eh
Sum of electronic and thermal Free Energies -677.099060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2791 -3.2005 -1.4594 4.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9925 -116.8552 -117.1026 -1.0769 -2.2799 -0.2474

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