GENERAL INFO

Title: 000181580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106074
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: -659.067870947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6750 0.3104 2.3285 3.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6132 -96.3491 -98.0744 2.5673 2.8005 0.0434

JOB |

Energies

Energy Value Units
SCF Done: -659.067874454 Eh
Zero-point correction 0.327276 Eh
Thermal correction to Energy 0.345523 Eh
Thermal correction to Enthalpy 0.346468 Eh
Thermal correction to Gibbs Free Energy 0.279139 Eh
Sum of electronic and zero-point Energies -658.740598 Eh
Sum of electronic and thermal Energies -658.722351 Eh
Sum of electronic and thermal Enthalpies -658.721407 Eh
Sum of electronic and thermal Free Energies -658.788736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6861 0.0959 2.3349 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2593 -96.5249 -98.3589 1.1778 -2.9190 0.2058

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