GENERAL INFO

Title: 000101326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Br 2 Cl 2
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: -1485.44919839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0291 0.4622 -0.2292 0.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5949 -151.5596 -124.1138 0.0723 1.8162 -6.6702

JOB |

Energies

Energy Value Units
SCF Done: -1485.44910811 Eh
Zero-point correction 0.194687 Eh
Thermal correction to Energy 0.212097 Eh
Thermal correction to Enthalpy 0.213041 Eh
Thermal correction to Gibbs Free Energy 0.144430 Eh
Sum of electronic and zero-point Energies -1485.254421 Eh
Sum of electronic and thermal Energies -1485.237011 Eh
Sum of electronic and thermal Enthalpies -1485.236067 Eh
Sum of electronic and thermal Free Energies -1485.304678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0382 -0.3971 0.3296 0.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3400 -152.4934 -122.7804 -0.5036 -3.2357 -0.0395

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