GENERAL INFO

Title: 000076782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48583
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: -660.308178018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5636 0.7015 0.7510 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6226 -102.3536 -93.3964 4.2484 3.3764 3.5844

JOB |

Energies

Energy Value Units
SCF Done: -660.308176706 Eh
Zero-point correction 0.350299 Eh
Thermal correction to Energy 0.368806 Eh
Thermal correction to Enthalpy 0.369751 Eh
Thermal correction to Gibbs Free Energy 0.303776 Eh
Sum of electronic and zero-point Energies -659.957877 Eh
Sum of electronic and thermal Energies -659.939370 Eh
Sum of electronic and thermal Enthalpies -659.938426 Eh
Sum of electronic and thermal Free Energies -660.004401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5510 -0.7186 0.7610 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4259 -102.1780 -93.5158 4.2533 -3.2954 -3.9584

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