GENERAL INFO

Title: 000168696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103042
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: -621.027516308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1433 0.4853 2.9612 3.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9897 -92.9047 -95.1943 -0.0271 8.5726 0.3724

JOB |

Energies

Energy Value Units
SCF Done: -621.027545580 Eh
Zero-point correction 0.322975 Eh
Thermal correction to Energy 0.339938 Eh
Thermal correction to Enthalpy 0.340882 Eh
Thermal correction to Gibbs Free Energy 0.278102 Eh
Sum of electronic and zero-point Energies -620.704570 Eh
Sum of electronic and thermal Energies -620.687607 Eh
Sum of electronic and thermal Enthalpies -620.686663 Eh
Sum of electronic and thermal Free Energies -620.749443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1568 -0.4529 -2.9566 3.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0059 -92.9552 -95.1562 -0.0851 -8.5625 0.3212

Report data Creative Commons License
This HTML file Creative Commons License