GENERAL INFO

Title: 000110015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 Br 9 Cl 1 O 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: -1265.71050038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0621 0.1338 -2.3352 2.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0004 -238.1390 -231.8793 -2.5530 -0.3276 -0.9869

JOB |

Energies

Energy Value Units
SCF Done: -1265.71057546 Eh
Zero-point correction 0.138661 Eh
Thermal correction to Energy 0.168454 Eh
Thermal correction to Enthalpy 0.169398 Eh
Thermal correction to Gibbs Free Energy 0.065036 Eh
Sum of electronic and zero-point Energies -1265.571914 Eh
Sum of electronic and thermal Energies -1265.542122 Eh
Sum of electronic and thermal Enthalpies -1265.541178 Eh
Sum of electronic and thermal Free Energies -1265.645539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0328 1.8842 1.3871 2.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9655 -233.0664 -236.0012 1.5465 -2.0358 3.4394

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