GENERAL INFO

Title: 000188525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 2
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: -696.137710222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0426 1.4291 -0.9019 1.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5185 -91.9550 -95.2676 -3.8026 1.9291 3.9876

JOB |

Energies

Energy Value Units
SCF Done: -696.137719848 Eh
Zero-point correction 0.325003 Eh
Thermal correction to Energy 0.344492 Eh
Thermal correction to Enthalpy 0.345436 Eh
Thermal correction to Gibbs Free Energy 0.272370 Eh
Sum of electronic and zero-point Energies -695.812717 Eh
Sum of electronic and thermal Energies -695.793228 Eh
Sum of electronic and thermal Enthalpies -695.792284 Eh
Sum of electronic and thermal Free Energies -695.865350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1843 1.2774 0.9536 1.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9356 -90.9783 -95.4479 2.6616 1.9584 -3.3514

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