GENERAL INFO

Title: 000180101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 3 Cl 2 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: -1568.78467246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1621 -0.9324 0.0000 0.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4964 -142.5710 -152.0754 3.6562 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1568.78476159 Eh
Zero-point correction 0.113782 Eh
Thermal correction to Energy 0.131246 Eh
Thermal correction to Enthalpy 0.132190 Eh
Thermal correction to Gibbs Free Energy 0.064488 Eh
Sum of electronic and zero-point Energies -1568.670980 Eh
Sum of electronic and thermal Energies -1568.653516 Eh
Sum of electronic and thermal Enthalpies -1568.652572 Eh
Sum of electronic and thermal Free Energies -1568.720273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0859 -0.9420 0.0000 0.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7376 -142.6712 -152.0754 -4.9902 0.0001 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License