GENERAL INFO

Title: 000243595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl6O2
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: -3103.95770385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 -2.7486 -0.0322 2.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9563 -114.4160 -116.0867 0.0713 -6.7651 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -3103.95770546 Eh
Zero-point correction 0.109357 Eh
Thermal correction to Energy 0.125163 Eh
Thermal correction to Enthalpy 0.126108 Eh
Thermal correction to Gibbs Free Energy 0.060914 Eh
Sum of electronic and zero-point Energies -3103.848349 Eh
Sum of electronic and thermal Energies -3103.832542 Eh
Sum of electronic and thermal Enthalpies -3103.831598 Eh
Sum of electronic and thermal Free Energies -3103.896791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 2.7489 0.0017 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5364 -112.4911 -116.5065 0.0074 7.1420 0.0040

Report data Creative Commons License
This HTML file Creative Commons License