GENERAL INFO

Title: 000238707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145296
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: -677.246658606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3338 0.2536 2.5606 4.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8188 -122.8196 -120.5122 2.5968 1.7345 -3.4479

JOB |

Energies

Energy Value Units
SCF Done: -677.246631622 Eh
Zero-point correction 0.244172 Eh
Thermal correction to Energy 0.262969 Eh
Thermal correction to Enthalpy 0.263913 Eh
Thermal correction to Gibbs Free Energy 0.191495 Eh
Sum of electronic and zero-point Energies -677.002459 Eh
Sum of electronic and thermal Energies -676.983663 Eh
Sum of electronic and thermal Enthalpies -676.982719 Eh
Sum of electronic and thermal Free Energies -677.055137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3842 -1.8232 -1.7207 4.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3014 -124.9613 -117.6612 -0.6893 3.6913 0.4505

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