GENERAL INFO

Title: 000107307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 2
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: -620.110282196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4710 -1.4343 -0.7483 2.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7777 -90.2217 -87.3810 9.6329 5.6459 -1.8025

JOB |

Energies

Energy Value Units
SCF Done: -620.110300690 Eh
Zero-point correction 0.316936 Eh
Thermal correction to Energy 0.333831 Eh
Thermal correction to Enthalpy 0.334775 Eh
Thermal correction to Gibbs Free Energy 0.270896 Eh
Sum of electronic and zero-point Energies -619.793365 Eh
Sum of electronic and thermal Energies -619.776469 Eh
Sum of electronic and thermal Enthalpies -619.775525 Eh
Sum of electronic and thermal Free Energies -619.839405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4479 -1.4668 0.7294 2.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5637 -90.7270 -87.2641 -9.7306 5.5888 1.8439

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