GENERAL INFO

Title: 000180112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 1 Cl 4 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: -2461.98590501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9574 0.3807 0.0001 1.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0761 -145.0662 -146.3400 0.2544 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2461.98590106 Eh
Zero-point correction 0.114779 Eh
Thermal correction to Energy 0.131784 Eh
Thermal correction to Enthalpy 0.132728 Eh
Thermal correction to Gibbs Free Energy 0.067422 Eh
Sum of electronic and zero-point Energies -2461.871122 Eh
Sum of electronic and thermal Energies -2461.854117 Eh
Sum of electronic and thermal Enthalpies -2461.853173 Eh
Sum of electronic and thermal Free Energies -2461.918479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9809 0.3155 -0.0001 1.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6995 -145.0393 -146.3395 -0.7881 0.0002 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License