GENERAL INFO

Title: 000076389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 4 O 4
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: -2760.11483660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3692 1.3845 -2.1894 5.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5764 -165.3659 -174.0925 -1.4580 -2.8634 4.3806

JOB |

Energies

Energy Value Units
SCF Done: -2760.11480902 Eh
Zero-point correction 0.308790 Eh
Thermal correction to Energy 0.335466 Eh
Thermal correction to Enthalpy 0.336411 Eh
Thermal correction to Gibbs Free Energy 0.246265 Eh
Sum of electronic and zero-point Energies -2759.806019 Eh
Sum of electronic and thermal Energies -2759.779343 Eh
Sum of electronic and thermal Enthalpies -2759.778398 Eh
Sum of electronic and thermal Free Energies -2759.868544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3314 1.6506 2.0758 5.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4699 -166.7538 -173.1909 0.7480 -3.7121 -5.5333

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