GENERAL INFO

Title: 000078639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -580.614261882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3447 0.1514 -2.4527 2.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1175 -80.6006 -83.5553 1.7927 7.8896 1.3069

JOB |

Energies

Energy Value Units
SCF Done: -580.614276117 Eh
Zero-point correction 0.273736 Eh
Thermal correction to Energy 0.288625 Eh
Thermal correction to Enthalpy 0.289569 Eh
Thermal correction to Gibbs Free Energy 0.230999 Eh
Sum of electronic and zero-point Energies -580.340540 Eh
Sum of electronic and thermal Energies -580.325652 Eh
Sum of electronic and thermal Enthalpies -580.324707 Eh
Sum of electronic and thermal Free Energies -580.383277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7120 -0.0014 -2.2175 2.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3495 -81.6483 -81.4709 3.5402 -6.0470 -0.2574

Report data Creative Commons License
This HTML file Creative Commons License