GENERAL INFO

Title: 000288229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.218668734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7213 -3.4901 -2.3475 4.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7586 -110.0174 -109.6842 5.4899 -20.5621 0.3847

JOB |

Energies

Energy Value Units
SCF Done: -808.218626286 Eh
Zero-point correction 0.319211 Eh
Thermal correction to Energy 0.336119 Eh
Thermal correction to Enthalpy 0.337063 Eh
Thermal correction to Gibbs Free Energy 0.275730 Eh
Sum of electronic and zero-point Energies -807.899415 Eh
Sum of electronic and thermal Energies -807.882507 Eh
Sum of electronic and thermal Enthalpies -807.881563 Eh
Sum of electronic and thermal Free Energies -807.942896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6183 3.5223 -2.3730 4.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9095 -110.1300 -109.7931 5.2901 20.5654 0.2354

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