GENERAL INFO

Title: 000134623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 N 4
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: -657.340920243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0239 1.5007 0.0105 1.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0694 -98.6404 -98.7077 -1.2297 -0.0286 -0.2689

JOB |

Energies

Energy Value Units
SCF Done: -657.340918656 Eh
Zero-point correction 0.204588 Eh
Thermal correction to Energy 0.218925 Eh
Thermal correction to Enthalpy 0.219870 Eh
Thermal correction to Gibbs Free Energy 0.162035 Eh
Sum of electronic and zero-point Energies -657.136331 Eh
Sum of electronic and thermal Energies -657.121993 Eh
Sum of electronic and thermal Enthalpies -657.121049 Eh
Sum of electronic and thermal Free Energies -657.178884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 -1.5087 -0.0273 1.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9657 -98.6319 -98.7144 2.7795 0.0512 -0.2941

Report data Creative Commons License
This HTML file Creative Commons License