GENERAL INFO

Title: 000086558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109326
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: -543.753791187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6265 3.6526 -0.1773 4.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3042 -85.6921 -80.5207 -9.6376 1.3037 0.0681

JOB |

Energies

Energy Value Units
SCF Done: -543.753767686 Eh
Zero-point correction 0.289778 Eh
Thermal correction to Energy 0.304919 Eh
Thermal correction to Enthalpy 0.305863 Eh
Thermal correction to Gibbs Free Energy 0.249230 Eh
Sum of electronic and zero-point Energies -543.463990 Eh
Sum of electronic and thermal Energies -543.448849 Eh
Sum of electronic and thermal Enthalpies -543.447905 Eh
Sum of electronic and thermal Free Energies -543.504538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5254 3.6954 0.4881 4.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0882 -86.3725 -80.6846 9.7969 2.1796 -0.8604

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