GENERAL INFO

Title: 000266788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2O4
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: -1878.21575175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1728 0.8469 -1.4551 5.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0559 -158.5589 -150.0562 -12.9114 6.4529 -7.7959

JOB |

Energies

Energy Value Units
SCF Done: -1878.21568615 Eh
Zero-point correction 0.315013 Eh
Thermal correction to Energy 0.337474 Eh
Thermal correction to Enthalpy 0.338418 Eh
Thermal correction to Gibbs Free Energy 0.259261 Eh
Sum of electronic and zero-point Energies -1877.900673 Eh
Sum of electronic and thermal Energies -1877.878212 Eh
Sum of electronic and thermal Enthalpies -1877.877268 Eh
Sum of electronic and thermal Free Energies -1877.956425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9606 -1.8293 -1.2833 5.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7823 -152.6743 -150.9208 -15.0742 -4.4114 8.5949

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