GENERAL INFO

Title: 000289468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrN2
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: -660.855472668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2583 -0.9971 0.3842 1.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5272 -114.8898 -110.7077 7.6310 -0.6433 -1.6932

JOB |

Energies

Energy Value Units
SCF Done: -660.855484789 Eh
Zero-point correction 0.187659 Eh
Thermal correction to Energy 0.202221 Eh
Thermal correction to Enthalpy 0.203166 Eh
Thermal correction to Gibbs Free Energy 0.142935 Eh
Sum of electronic and zero-point Energies -660.667826 Eh
Sum of electronic and thermal Energies -660.653263 Eh
Sum of electronic and thermal Enthalpies -660.652319 Eh
Sum of electronic and thermal Free Energies -660.712550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2410 -1.0711 0.0599 1.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4950 -114.2353 -112.1885 5.9581 1.4496 -2.9267

Report data Creative Commons License
This HTML file Creative Commons License