GENERAL INFO

Title: 000230315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4Cl6N2O6
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: -3702.81970372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6491 -2.7094 2.6228 4.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7848 -193.3438 -174.9990 1.0172 -7.6311 2.6458

JOB |

Energies

Energy Value Units
SCF Done: -3702.81974531 Eh
Zero-point correction 0.140370 Eh
Thermal correction to Energy 0.163771 Eh
Thermal correction to Enthalpy 0.164716 Eh
Thermal correction to Gibbs Free Energy 0.083684 Eh
Sum of electronic and zero-point Energies -3702.679375 Eh
Sum of electronic and thermal Energies -3702.655974 Eh
Sum of electronic and thermal Enthalpies -3702.655030 Eh
Sum of electronic and thermal Free Energies -3702.736061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5544 2.5185 -2.8602 4.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3025 -194.1918 -175.6589 2.4902 6.8834 4.7309

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