GENERAL INFO

Title: 000125235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 2 N 2 O 6
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: -2175.97801432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4039 -0.9961 5.3341 8.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9364 -175.5346 -163.9208 0.8550 -16.7631 -0.5644

JOB |

Energies

Energy Value Units
SCF Done: -2175.97796015 Eh
Zero-point correction 0.337191 Eh
Thermal correction to Energy 0.366484 Eh
Thermal correction to Enthalpy 0.367429 Eh
Thermal correction to Gibbs Free Energy 0.272484 Eh
Sum of electronic and zero-point Energies -2175.640769 Eh
Sum of electronic and thermal Energies -2175.611476 Eh
Sum of electronic and thermal Enthalpies -2175.610531 Eh
Sum of electronic and thermal Free Energies -2175.705477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7412 1.2134 4.8531 8.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5985 -175.7767 -164.7990 3.1807 18.3307 0.7207

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