GENERAL INFO

Title: 000116864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -542.558742704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4264 -0.0888 1.0180 1.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1332 -75.7631 -84.8598 -2.4536 1.7425 -0.3481

JOB |

Energies

Energy Value Units
SCF Done: -542.558804167 Eh
Zero-point correction 0.267916 Eh
Thermal correction to Energy 0.282156 Eh
Thermal correction to Enthalpy 0.283100 Eh
Thermal correction to Gibbs Free Energy 0.227139 Eh
Sum of electronic and zero-point Energies -542.290888 Eh
Sum of electronic and thermal Energies -542.276648 Eh
Sum of electronic and thermal Enthalpies -542.275704 Eh
Sum of electronic and thermal Free Energies -542.331666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4851 0.0632 0.9322 1.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8326 -76.0450 -84.8602 -1.9971 0.8512 -1.3372

Report data Creative Commons License
This HTML file Creative Commons License