GENERAL INFO

Title: 000229473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl4O6
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: -2984.09111633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0150 -1.3262 1.5109 3.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3328 -193.1483 -190.1509 20.7192 9.3991 13.1470

JOB |

Energies

Energy Value Units
SCF Done: -2984.09120372 Eh
Zero-point correction 0.284716 Eh
Thermal correction to Energy 0.312829 Eh
Thermal correction to Enthalpy 0.313774 Eh
Thermal correction to Gibbs Free Energy 0.218009 Eh
Sum of electronic and zero-point Energies -2983.806488 Eh
Sum of electronic and thermal Energies -2983.778374 Eh
Sum of electronic and thermal Enthalpies -2983.777430 Eh
Sum of electronic and thermal Free Energies -2983.873195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5643 -0.4580 -0.4651 3.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2828 -219.4388 -177.1749 -7.5234 -16.6030 -4.1714

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