GENERAL INFO

Title: 000069826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -624.609481210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4754 1.7587 0.0804 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4593 -96.4982 -97.2671 10.9742 0.5413 0.1016

JOB |

Energies

Energy Value Units
SCF Done: -624.609488187 Eh
Zero-point correction 0.389512 Eh
Thermal correction to Energy 0.409943 Eh
Thermal correction to Enthalpy 0.410887 Eh
Thermal correction to Gibbs Free Energy 0.336782 Eh
Sum of electronic and zero-point Energies -624.219976 Eh
Sum of electronic and thermal Energies -624.199545 Eh
Sum of electronic and thermal Enthalpies -624.198601 Eh
Sum of electronic and thermal Free Energies -624.272706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4707 1.7643 0.0211 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7890 -96.5860 -97.2721 11.2759 0.1525 0.1061

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