GENERAL INFO

Title: 000183018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 4 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: -1122.18179708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1181 1.1681 0.0001 1.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9769 -146.8663 -154.8527 -1.9885 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1122.18180355 Eh
Zero-point correction 0.113194 Eh
Thermal correction to Energy 0.130928 Eh
Thermal correction to Enthalpy 0.131873 Eh
Thermal correction to Gibbs Free Energy 0.062949 Eh
Sum of electronic and zero-point Energies -1122.068610 Eh
Sum of electronic and thermal Energies -1122.050875 Eh
Sum of electronic and thermal Enthalpies -1122.049931 Eh
Sum of electronic and thermal Free Energies -1122.118854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1004 -1.1698 -0.0001 1.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9066 -146.8492 -154.8528 2.1285 0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License