GENERAL INFO

Title: 000106658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86439
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: -660.306791419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5608 2.7525 1.2858 3.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2858 -106.8680 -98.2683 7.0610 2.7201 -3.3722

JOB |

Energies

Energy Value Units
SCF Done: -660.306649976 Eh
Zero-point correction 0.355259 Eh
Thermal correction to Energy 0.370956 Eh
Thermal correction to Enthalpy 0.371900 Eh
Thermal correction to Gibbs Free Energy 0.315100 Eh
Sum of electronic and zero-point Energies -659.951391 Eh
Sum of electronic and thermal Energies -659.935694 Eh
Sum of electronic and thermal Enthalpies -659.934750 Eh
Sum of electronic and thermal Free Energies -659.991550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4012 -2.8853 -1.1749 3.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4896 -108.0955 -98.0036 -6.7479 -2.2818 -3.1831

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