GENERAL INFO

Title: 000095596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -621.018488608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9740 -1.4208 -1.5447 2.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7081 -96.5762 -89.1639 1.1806 -1.4354 -2.3211

JOB |

Energies

Energy Value Units
SCF Done: -621.018486999 Eh
Zero-point correction 0.322450 Eh
Thermal correction to Energy 0.339500 Eh
Thermal correction to Enthalpy 0.340444 Eh
Thermal correction to Gibbs Free Energy 0.277757 Eh
Sum of electronic and zero-point Energies -620.696037 Eh
Sum of electronic and thermal Energies -620.678987 Eh
Sum of electronic and thermal Enthalpies -620.678043 Eh
Sum of electronic and thermal Free Energies -620.740730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9701 1.4386 1.5333 2.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6732 -96.4798 -89.2992 -1.0432 1.3696 -2.2864

Report data Creative Commons License
This HTML file Creative Commons License