GENERAL INFO

Title: 000085789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -660.561917283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2926 0.6408 1.5038 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5279 -90.4172 -97.3666 2.6373 10.4713 -4.6730

JOB |

Energies

Energy Value Units
SCF Done: -660.561917683 Eh
Zero-point correction 0.365433 Eh
Thermal correction to Energy 0.385670 Eh
Thermal correction to Enthalpy 0.386614 Eh
Thermal correction to Gibbs Free Energy 0.312628 Eh
Sum of electronic and zero-point Energies -660.196485 Eh
Sum of electronic and thermal Energies -660.176248 Eh
Sum of electronic and thermal Enthalpies -660.175304 Eh
Sum of electronic and thermal Free Energies -660.249290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2829 -0.5686 -1.5406 2.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6404 -89.9804 -97.9679 -2.2135 -10.7727 -4.3652

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