GENERAL INFO

Title: 000185996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110749
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: -659.072668895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1930 1.5705 -0.8641 1.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2956 -98.9820 -97.1195 2.5116 0.4308 2.1609

JOB |

Energies

Energy Value Units
SCF Done: -659.072648967 Eh
Zero-point correction 0.332736 Eh
Thermal correction to Energy 0.347908 Eh
Thermal correction to Enthalpy 0.348853 Eh
Thermal correction to Gibbs Free Energy 0.293052 Eh
Sum of electronic and zero-point Energies -658.739913 Eh
Sum of electronic and thermal Energies -658.724741 Eh
Sum of electronic and thermal Enthalpies -658.723796 Eh
Sum of electronic and thermal Free Energies -658.779597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1978 1.5362 -0.9227 1.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3093 -98.9346 -97.3214 2.5372 0.3395 2.3001

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