GENERAL INFO

Title: 000002374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8845
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: -696.204101970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9443 2.0929 0.0655 3.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2893 -95.7789 -101.9216 2.9834 0.2028 -0.1693

JOB |

Energies

Energy Value Units
SCF Done: -696.204076987 Eh
Zero-point correction 0.326057 Eh
Thermal correction to Energy 0.344447 Eh
Thermal correction to Enthalpy 0.345391 Eh
Thermal correction to Gibbs Free Energy 0.282408 Eh
Sum of electronic and zero-point Energies -695.878020 Eh
Sum of electronic and thermal Energies -695.859630 Eh
Sum of electronic and thermal Enthalpies -695.858686 Eh
Sum of electronic and thermal Free Energies -695.921669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9835 2.0367 -0.0629 3.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2622 -95.9103 -101.9210 -2.8337 0.2005 0.1701

Report data Creative Commons License
This HTML file Creative Commons License