GENERAL INFO

Title: 000002442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Br 2 N 2
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: -680.849892822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6348 -0.1004 -0.7800 5.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2963 -127.4867 -129.8431 3.0701 -0.0880 -0.1259

JOB |

Energies

Energy Value Units
SCF Done: -680.849710780 Eh
Zero-point correction 0.314923 Eh
Thermal correction to Energy 0.332657 Eh
Thermal correction to Enthalpy 0.333601 Eh
Thermal correction to Gibbs Free Energy 0.267486 Eh
Sum of electronic and zero-point Energies -680.534787 Eh
Sum of electronic and thermal Energies -680.517054 Eh
Sum of electronic and thermal Enthalpies -680.516110 Eh
Sum of electronic and thermal Free Energies -680.582225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6462 -0.3790 0.5832 5.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6826 -127.2268 -129.6492 -3.7373 0.4631 0.5270

Report data Creative Commons License
This HTML file Creative Commons License