GENERAL INFO

Title: 000117408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -811.540815856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6683 -2.3579 0.4526 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0710 -109.5405 -115.5839 8.6549 -4.9201 4.1902

JOB |

Energies

Energy Value Units
SCF Done: -811.540773979 Eh
Zero-point correction 0.369650 Eh
Thermal correction to Energy 0.388609 Eh
Thermal correction to Enthalpy 0.389554 Eh
Thermal correction to Gibbs Free Energy 0.323038 Eh
Sum of electronic and zero-point Energies -811.171124 Eh
Sum of electronic and thermal Energies -811.152165 Eh
Sum of electronic and thermal Enthalpies -811.151220 Eh
Sum of electronic and thermal Free Energies -811.217736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6710 2.3106 0.6454 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1888 -108.6505 -116.4517 8.2403 5.7043 -4.0304

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