GENERAL INFO

Title: 000028521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -660.314966026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1912 0.3112 1.6343 1.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0055 -97.3905 -94.7606 -3.4526 7.3352 -5.1790

JOB |

Energies

Energy Value Units
SCF Done: -660.314963793 Eh
Zero-point correction 0.352086 Eh
Thermal correction to Energy 0.370581 Eh
Thermal correction to Enthalpy 0.371525 Eh
Thermal correction to Gibbs Free Energy 0.303198 Eh
Sum of electronic and zero-point Energies -659.962878 Eh
Sum of electronic and thermal Energies -659.944383 Eh
Sum of electronic and thermal Enthalpies -659.943439 Eh
Sum of electronic and thermal Free Energies -660.011766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1914 0.2741 1.6409 1.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1002 -97.1412 -94.9752 -3.5473 7.5318 -5.2799

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