GENERAL INFO

Title: 000169992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102627
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: -696.167196114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6984 1.1005 -0.0628 1.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7202 -101.8907 -96.3849 2.1779 -0.1857 0.8073

JOB |

Energies

Energy Value Units
SCF Done: -696.167205626 Eh
Zero-point correction 0.328607 Eh
Thermal correction to Energy 0.346083 Eh
Thermal correction to Enthalpy 0.347027 Eh
Thermal correction to Gibbs Free Energy 0.281465 Eh
Sum of electronic and zero-point Energies -695.838598 Eh
Sum of electronic and thermal Energies -695.821123 Eh
Sum of electronic and thermal Enthalpies -695.820179 Eh
Sum of electronic and thermal Free Energies -695.885741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7123 -1.0908 -0.0746 1.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7828 -101.8091 -96.4073 1.8923 0.1639 -0.8879

Report data Creative Commons License
This HTML file Creative Commons License