GENERAL INFO

Title: 000228973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O
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: -623.453898517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4454 -1.4978 2.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6070 -97.0826 -97.2791 0.0002 -0.0006 -2.5564

JOB |

Energies

Energy Value Units
SCF Done: -623.453918240 Eh
Zero-point correction 0.368107 Eh
Thermal correction to Energy 0.385943 Eh
Thermal correction to Enthalpy 0.386887 Eh
Thermal correction to Gibbs Free Energy 0.324671 Eh
Sum of electronic and zero-point Energies -623.085811 Eh
Sum of electronic and thermal Energies -623.067976 Eh
Sum of electronic and thermal Enthalpies -623.067031 Eh
Sum of electronic and thermal Free Energies -623.129248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4318 -1.5198 2.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6068 -97.0449 -97.0610 0.0002 0.0006 2.3456

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