GENERAL INFO

Title: 000238710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145281
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: -677.288032662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7622 -0.0258 0.0114 1.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5613 -131.1333 -121.9185 -0.1501 -0.0656 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -677.288032656 Eh
Zero-point correction 0.244248 Eh
Thermal correction to Energy 0.263388 Eh
Thermal correction to Enthalpy 0.264332 Eh
Thermal correction to Gibbs Free Energy 0.195727 Eh
Sum of electronic and zero-point Energies -677.043785 Eh
Sum of electronic and thermal Energies -677.024645 Eh
Sum of electronic and thermal Enthalpies -677.023700 Eh
Sum of electronic and thermal Free Energies -677.092306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7622 0.0261 0.0117 1.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1900 -131.1334 -121.9185 -0.1433 0.0749 0.0046

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