GENERAL INFO

Title: 000005310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 1
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: -659.094430181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8133 -1.1315 -0.1847 3.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9655 -96.5116 -95.4873 -5.8736 -2.6352 0.7756

JOB |

Energies

Energy Value Units
SCF Done: -659.094336877 Eh
Zero-point correction 0.332732 Eh
Thermal correction to Energy 0.347926 Eh
Thermal correction to Enthalpy 0.348870 Eh
Thermal correction to Gibbs Free Energy 0.292585 Eh
Sum of electronic and zero-point Energies -658.761605 Eh
Sum of electronic and thermal Energies -658.746411 Eh
Sum of electronic and thermal Enthalpies -658.745467 Eh
Sum of electronic and thermal Free Energies -658.801751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7404 1.3604 -0.1297 3.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8274 -97.3249 -95.4632 -7.1024 2.4879 -0.6794

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