GENERAL INFO

Title: 000188673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 2
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: -734.270361947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0684 -0.7887 1.0634 2.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3047 -104.1946 -104.7010 -2.2733 2.9687 2.4294

JOB |

Energies

Energy Value Units
SCF Done: -734.270299932 Eh
Zero-point correction 0.337939 Eh
Thermal correction to Energy 0.354077 Eh
Thermal correction to Enthalpy 0.355021 Eh
Thermal correction to Gibbs Free Energy 0.296450 Eh
Sum of electronic and zero-point Energies -733.932361 Eh
Sum of electronic and thermal Energies -733.916223 Eh
Sum of electronic and thermal Enthalpies -733.915279 Eh
Sum of electronic and thermal Free Energies -733.973850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0653 0.8396 1.0309 2.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4086 -104.3179 -104.6636 -2.2494 -3.0631 -2.5070

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