GENERAL INFO

Title: 000118174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Br 4 Cl 6
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: -3310.39856289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6672 0.6385 1.5872 1.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2304 -208.7427 -209.9137 1.7654 1.6161 -1.8697

JOB |

Energies

Energy Value Units
SCF Done: -3310.39854427 Eh
Zero-point correction 0.130300 Eh
Thermal correction to Energy 0.154685 Eh
Thermal correction to Enthalpy 0.155630 Eh
Thermal correction to Gibbs Free Energy 0.071317 Eh
Sum of electronic and zero-point Energies -3310.268244 Eh
Sum of electronic and thermal Energies -3310.243859 Eh
Sum of electronic and thermal Enthalpies -3310.242915 Eh
Sum of electronic and thermal Free Energies -3310.327227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6656 0.4464 -1.6517 1.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2279 -208.2834 -210.2666 -1.9976 3.0380 1.5648

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