GENERAL INFO

Title: 000162698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 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: -2064.16653952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5977 0.1056 2.9796 3.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7709 -171.1969 -161.7038 -3.4133 10.8286 10.8778

JOB |

Energies

Energy Value Units
SCF Done: -2064.16645191 Eh
Zero-point correction 0.279168 Eh
Thermal correction to Energy 0.304619 Eh
Thermal correction to Enthalpy 0.305563 Eh
Thermal correction to Gibbs Free Energy 0.222935 Eh
Sum of electronic and zero-point Energies -2063.887283 Eh
Sum of electronic and thermal Energies -2063.861833 Eh
Sum of electronic and thermal Enthalpies -2063.860889 Eh
Sum of electronic and thermal Free Energies -2063.943517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5758 -0.4654 2.9640 3.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4275 -169.4778 -164.2863 -2.7138 -10.3231 -12.1205

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