GENERAL INFO

Title: 000057881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 3
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: -809.437786078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0284 4.0808 -0.0429 4.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5267 -106.6889 -110.1609 -1.3334 1.1761 0.6088

JOB |

Energies

Energy Value Units
SCF Done: -809.437770227 Eh
Zero-point correction 0.338004 Eh
Thermal correction to Energy 0.358498 Eh
Thermal correction to Enthalpy 0.359442 Eh
Thermal correction to Gibbs Free Energy 0.287368 Eh
Sum of electronic and zero-point Energies -809.099767 Eh
Sum of electronic and thermal Energies -809.079272 Eh
Sum of electronic and thermal Enthalpies -809.078328 Eh
Sum of electronic and thermal Free Energies -809.150402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2212 4.0748 0.0409 4.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6849 -106.7988 -110.1491 1.6763 1.3408 -1.0690

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