GENERAL INFO

Title: 000289215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrN2
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: -701.308471274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1825 -1.1600 1.3802 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7748 -128.7778 -106.8674 -5.2445 6.7136 -0.5230

JOB |

Energies

Energy Value Units
SCF Done: -701.308432028 Eh
Zero-point correction 0.237577 Eh
Thermal correction to Energy 0.254188 Eh
Thermal correction to Enthalpy 0.255132 Eh
Thermal correction to Gibbs Free Energy 0.191143 Eh
Sum of electronic and zero-point Energies -701.070855 Eh
Sum of electronic and thermal Energies -701.054244 Eh
Sum of electronic and thermal Enthalpies -701.053300 Eh
Sum of electronic and thermal Free Energies -701.117290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8343 -1.3233 1.7023 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1087 -128.9271 -108.5966 0.9727 4.7076 7.7859

Report data Creative Commons License
This HTML file Creative Commons License