GENERAL INFO

Title: 000094310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61871
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: -734.277827783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4649 2.0194 -0.9464 2.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8172 -106.4304 -105.6773 5.5993 -1.8139 -0.2143

JOB |

Energies

Energy Value Units
SCF Done: -734.277750247 Eh
Zero-point correction 0.335136 Eh
Thermal correction to Energy 0.353847 Eh
Thermal correction to Enthalpy 0.354791 Eh
Thermal correction to Gibbs Free Energy 0.284387 Eh
Sum of electronic and zero-point Energies -733.942614 Eh
Sum of electronic and thermal Energies -733.923904 Eh
Sum of electronic and thermal Enthalpies -733.922959 Eh
Sum of electronic and thermal Free Energies -733.993363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4677 -2.1766 -0.4839 2.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0914 -106.3966 -105.8065 6.4922 0.7329 0.3422

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