GENERAL INFO

Title: 000093593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65053
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: -659.135477366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3477 1.3300 -0.0796 1.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3290 -95.7689 -101.2954 6.7372 -0.5859 -0.1779

JOB |

Energies

Energy Value Units
SCF Done: -659.135495170 Eh
Zero-point correction 0.328596 Eh
Thermal correction to Energy 0.346291 Eh
Thermal correction to Enthalpy 0.347235 Eh
Thermal correction to Gibbs Free Energy 0.285734 Eh
Sum of electronic and zero-point Energies -658.806899 Eh
Sum of electronic and thermal Energies -658.789204 Eh
Sum of electronic and thermal Enthalpies -658.788260 Eh
Sum of electronic and thermal Free Energies -658.849761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3723 -1.3235 0.0786 1.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0586 -95.9570 -101.3002 -6.6660 0.5512 -0.1372

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