GENERAL INFO

Title: 000182664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1916.26729742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5050 1.3508 3.0884 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2028 -152.2382 -153.9615 16.2980 6.2573 -5.7367

JOB |

Energies

Energy Value Units
SCF Done: -1916.26733397 Eh
Zero-point correction 0.318056 Eh
Thermal correction to Energy 0.342412 Eh
Thermal correction to Enthalpy 0.343357 Eh
Thermal correction to Gibbs Free Energy 0.258792 Eh
Sum of electronic and zero-point Energies -1915.949278 Eh
Sum of electronic and thermal Energies -1915.924922 Eh
Sum of electronic and thermal Enthalpies -1915.923977 Eh
Sum of electronic and thermal Free Energies -1916.008542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2637 0.7435 -3.5264 4.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2487 -143.3161 -158.0341 -7.7843 13.0272 0.4762

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