GENERAL INFO

Title: 000068701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 2 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: -1915.07398381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6038 0.5426 2.3134 3.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7199 -154.9139 -160.5070 -1.2622 -19.2785 7.2955

JOB |

Energies

Energy Value Units
SCF Done: -1915.07399094 Eh
Zero-point correction 0.297116 Eh
Thermal correction to Energy 0.318844 Eh
Thermal correction to Enthalpy 0.319789 Eh
Thermal correction to Gibbs Free Energy 0.245286 Eh
Sum of electronic and zero-point Energies -1914.776875 Eh
Sum of electronic and thermal Energies -1914.755147 Eh
Sum of electronic and thermal Enthalpies -1914.754202 Eh
Sum of electronic and thermal Free Energies -1914.828705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5127 -0.0035 -2.4725 3.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1954 -154.1352 -158.7499 -0.0042 -22.2754 0.0098

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