GENERAL INFO

Title: 000284677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Br2N2
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: -640.367853111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1403 -3.0548 -0.2816 6.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8938 -126.0567 -119.6463 5.2243 -5.0814 1.4249

JOB |

Energies

Energy Value Units
SCF Done: -640.367993898 Eh
Zero-point correction 0.264375 Eh
Thermal correction to Energy 0.281138 Eh
Thermal correction to Enthalpy 0.282082 Eh
Thermal correction to Gibbs Free Energy 0.216519 Eh
Sum of electronic and zero-point Energies -640.103619 Eh
Sum of electronic and thermal Energies -640.086856 Eh
Sum of electronic and thermal Enthalpies -640.085912 Eh
Sum of electronic and thermal Free Energies -640.151475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9996 -2.9236 1.6066 6.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6914 -118.6044 -121.0014 -12.8445 2.1354 2.7904

Report data Creative Commons License
This HTML file Creative Commons License