GENERAL INFO

Title: 000184318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 1 Cl 5
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: -2772.28340144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7100 0.0026 1.6669 3.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1545 -151.7824 -142.6794 -0.0062 -3.2818 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -2772.28333982 Eh
Zero-point correction 0.119536 Eh
Thermal correction to Energy 0.136834 Eh
Thermal correction to Enthalpy 0.137778 Eh
Thermal correction to Gibbs Free Energy 0.070905 Eh
Sum of electronic and zero-point Energies -2772.163804 Eh
Sum of electronic and thermal Energies -2772.146506 Eh
Sum of electronic and thermal Enthalpies -2772.145562 Eh
Sum of electronic and thermal Free Energies -2772.212435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4696 0.0006 -2.0054 3.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9064 -151.7823 -140.0718 0.0020 -5.7702 -0.0037

Report data Creative Commons License
This HTML file Creative Commons License