GENERAL INFO

Title: 000072502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45843
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: -809.371975352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4647 3.4163 -2.3553 6.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6776 -104.9278 -109.6905 8.5804 -3.9073 -0.6888

JOB |

Energies

Energy Value Units
SCF Done: -809.372038273 Eh
Zero-point correction 0.338482 Eh
Thermal correction to Energy 0.356469 Eh
Thermal correction to Enthalpy 0.357414 Eh
Thermal correction to Gibbs Free Energy 0.295264 Eh
Sum of electronic and zero-point Energies -809.033557 Eh
Sum of electronic and thermal Energies -809.015569 Eh
Sum of electronic and thermal Enthalpies -809.014625 Eh
Sum of electronic and thermal Free Energies -809.076774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5447 -3.4479 2.1485 6.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7970 -104.4657 -109.8377 -8.5894 3.5845 -0.2963

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