GENERAL INFO

Title: 000168500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103086
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: -696.197901663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9285 1.8183 0.7400 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0393 -101.1364 -98.9195 6.6630 2.0661 -1.5778

JOB |

Energies

Energy Value Units
SCF Done: -696.197961904 Eh
Zero-point correction 0.328957 Eh
Thermal correction to Energy 0.346035 Eh
Thermal correction to Enthalpy 0.346979 Eh
Thermal correction to Gibbs Free Energy 0.284565 Eh
Sum of electronic and zero-point Energies -695.869005 Eh
Sum of electronic and thermal Energies -695.851927 Eh
Sum of electronic and thermal Enthalpies -695.850983 Eh
Sum of electronic and thermal Free Energies -695.913397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9180 1.9685 0.0096 2.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0284 -102.0518 -98.1724 -7.0177 -0.1356 0.0033

Report data Creative Commons License
This HTML file Creative Commons License