GENERAL INFO

Title: 000121688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 3 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: -2262.66191565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1509 2.1276 -3.5709 4.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3134 -140.5602 -148.4122 -8.0561 14.1622 5.8029

JOB |

Energies

Energy Value Units
SCF Done: -2262.66191542 Eh
Zero-point correction 0.313889 Eh
Thermal correction to Energy 0.338566 Eh
Thermal correction to Enthalpy 0.339510 Eh
Thermal correction to Gibbs Free Energy 0.253420 Eh
Sum of electronic and zero-point Energies -2262.348027 Eh
Sum of electronic and thermal Energies -2262.323350 Eh
Sum of electronic and thermal Enthalpies -2262.322406 Eh
Sum of electronic and thermal Free Energies -2262.408496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4719 2.6831 2.9321 4.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0255 -148.1658 -143.8252 15.5637 10.6353 -7.9539

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