GENERAL INFO

Title: 000182662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 3
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: -500.957338888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4652 1.9529 0.0002 3.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0579 -112.4228 -111.1390 2.1077 -0.0001 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -500.957307724 Eh
Zero-point correction 0.147049 Eh
Thermal correction to Energy 0.160113 Eh
Thermal correction to Enthalpy 0.161057 Eh
Thermal correction to Gibbs Free Energy 0.104010 Eh
Sum of electronic and zero-point Energies -500.810259 Eh
Sum of electronic and thermal Energies -500.797195 Eh
Sum of electronic and thermal Enthalpies -500.796251 Eh
Sum of electronic and thermal Free Energies -500.853297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3755 -2.0614 0.0002 3.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9738 -110.0911 -111.1391 -2.0173 0.0008 0.0039

Report data Creative Commons License
This HTML file Creative Commons License