GENERAL INFO

Title: 000219532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O
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: -624.625647166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3166 0.8221 2.3520 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1790 -96.4639 -102.5726 -0.2050 0.1518 -1.6415

JOB |

Energies

Energy Value Units
SCF Done: -624.625543877 Eh
Zero-point correction 0.387828 Eh
Thermal correction to Energy 0.407253 Eh
Thermal correction to Enthalpy 0.408197 Eh
Thermal correction to Gibbs Free Energy 0.343483 Eh
Sum of electronic and zero-point Energies -624.237716 Eh
Sum of electronic and thermal Energies -624.218291 Eh
Sum of electronic and thermal Enthalpies -624.217347 Eh
Sum of electronic and thermal Free Energies -624.282060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3150 -0.7320 -2.3820 2.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1878 -97.0201 -102.1783 0.2556 0.0341 -2.4170

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