GENERAL INFO

Title: 000292991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H2Cl6N2O8
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: -4004.15310184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.7845 -0.0005 5.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0476 -203.6021 -232.7666 -0.0020 13.5813 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -4004.15310052 Eh
Zero-point correction 0.146062 Eh
Thermal correction to Energy 0.176042 Eh
Thermal correction to Enthalpy 0.176986 Eh
Thermal correction to Gibbs Free Energy 0.075188 Eh
Sum of electronic and zero-point Energies -4004.007039 Eh
Sum of electronic and thermal Energies -4003.977059 Eh
Sum of electronic and thermal Enthalpies -4003.976115 Eh
Sum of electronic and thermal Free Energies -4004.077913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.7845 0.0010 5.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5426 -203.7561 -232.2712 0.0031 -14.0154 0.0040

Report data Creative Commons License
This HTML file Creative Commons License