GENERAL INFO

Title: 000082396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52341
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: -660.326604619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1965 1.6579 -0.2038 1.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0551 -91.7836 -102.2579 -8.8907 2.7795 -2.1030

JOB |

Energies

Energy Value Units
SCF Done: -660.326591414 Eh
Zero-point correction 0.351216 Eh
Thermal correction to Energy 0.370426 Eh
Thermal correction to Enthalpy 0.371370 Eh
Thermal correction to Gibbs Free Energy 0.301920 Eh
Sum of electronic and zero-point Energies -659.975376 Eh
Sum of electronic and thermal Energies -659.956165 Eh
Sum of electronic and thermal Enthalpies -659.955221 Eh
Sum of electronic and thermal Free Energies -660.024671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2112 1.6679 -0.0431 1.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2750 -91.3153 -102.5823 -9.3401 1.8913 -1.0030

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