GENERAL INFO

Title: 000006631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3486
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: -620.120551404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0285 -0.4873 0.0232 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3662 -81.2479 -86.2350 -4.7077 0.1931 -0.1934

JOB |

Energies

Energy Value Units
SCF Done: -620.120536483 Eh
Zero-point correction 0.316875 Eh
Thermal correction to Energy 0.332502 Eh
Thermal correction to Enthalpy 0.333446 Eh
Thermal correction to Gibbs Free Energy 0.274647 Eh
Sum of electronic and zero-point Energies -619.803662 Eh
Sum of electronic and thermal Energies -619.788035 Eh
Sum of electronic and thermal Enthalpies -619.787091 Eh
Sum of electronic and thermal Free Energies -619.845889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0346 0.4619 -0.0071 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5022 -81.1278 -86.2423 4.4645 -0.0336 -0.0253

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