GENERAL INFO

Title: 000110810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -543.764302768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8945 -0.5165 -1.2544 2.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1072 -79.7125 -79.3462 -3.2912 -6.6203 1.1522

JOB |

Energies

Energy Value Units
SCF Done: -543.764554229 Eh
Zero-point correction 0.297763 Eh
Thermal correction to Energy 0.309179 Eh
Thermal correction to Enthalpy 0.310123 Eh
Thermal correction to Gibbs Free Energy 0.261158 Eh
Sum of electronic and zero-point Energies -543.466792 Eh
Sum of electronic and thermal Energies -543.455375 Eh
Sum of electronic and thermal Enthalpies -543.454431 Eh
Sum of electronic and thermal Free Energies -543.503396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8769 0.6446 1.2210 2.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6343 -79.7016 -79.5758 3.9884 6.3667 1.0180

Report data Creative Commons License
This HTML file Creative Commons License