GENERAL INFO

Title: 000192741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1761.63775017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6640 5.8944 -3.7834 7.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4520 -135.0388 -131.1706 2.4072 9.1068 -0.2981

JOB |

Energies

Energy Value Units
SCF Done: -1761.63776899 Eh
Zero-point correction 0.249182 Eh
Thermal correction to Energy 0.269721 Eh
Thermal correction to Enthalpy 0.270665 Eh
Thermal correction to Gibbs Free Energy 0.197043 Eh
Sum of electronic and zero-point Energies -1761.388587 Eh
Sum of electronic and thermal Energies -1761.368048 Eh
Sum of electronic and thermal Enthalpies -1761.367104 Eh
Sum of electronic and thermal Free Energies -1761.440726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7614 -5.5922 4.1774 7.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2719 -131.8153 -130.5803 -3.4308 -8.7038 -1.7202

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