GENERAL INFO

Title: 000248529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl6N2O4
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: -3705.97282398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0396 -5.5145 -0.0613 5.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6098 -194.5484 -188.4189 -0.3526 26.2894 0.0928

JOB |

Energies

Energy Value Units
SCF Done: -3705.97279643 Eh
Zero-point correction 0.175124 Eh
Thermal correction to Energy 0.202118 Eh
Thermal correction to Enthalpy 0.203062 Eh
Thermal correction to Gibbs Free Energy 0.111222 Eh
Sum of electronic and zero-point Energies -3705.797672 Eh
Sum of electronic and thermal Energies -3705.770678 Eh
Sum of electronic and thermal Enthalpies -3705.769734 Eh
Sum of electronic and thermal Free Energies -3705.861574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 5.5148 0.0112 5.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2298 -195.3361 -190.8012 0.0682 -26.8645 -0.0096

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