GENERAL INFO

Title: 000227895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
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: -696.194177400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0196 0.0233 0.3146 0.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5975 -96.5703 -96.8967 2.6122 -3.2405 -0.5318

JOB |

Energies

Energy Value Units
SCF Done: -696.194144153 Eh
Zero-point correction 0.327940 Eh
Thermal correction to Energy 0.346456 Eh
Thermal correction to Enthalpy 0.347400 Eh
Thermal correction to Gibbs Free Energy 0.278977 Eh
Sum of electronic and zero-point Energies -695.866204 Eh
Sum of electronic and thermal Energies -695.847688 Eh
Sum of electronic and thermal Enthalpies -695.846744 Eh
Sum of electronic and thermal Free Energies -695.915168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0201 -0.0618 -0.3089 0.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0208 -95.8330 -97.2373 -3.9942 -2.2432 0.4821

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