GENERAL INFO

Title: 000027208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.475941557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8635 1.6048 0.4392 1.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7008 -103.5961 -98.8370 0.2019 -2.3597 -1.5873

JOB |

Energies

Energy Value Units
SCF Done: -661.475846738 Eh
Zero-point correction 0.372839 Eh
Thermal correction to Energy 0.391960 Eh
Thermal correction to Enthalpy 0.392904 Eh
Thermal correction to Gibbs Free Energy 0.324264 Eh
Sum of electronic and zero-point Energies -661.103007 Eh
Sum of electronic and thermal Energies -661.083887 Eh
Sum of electronic and thermal Enthalpies -661.082943 Eh
Sum of electronic and thermal Free Energies -661.151583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8582 1.2799 1.0674 1.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6860 -101.4952 -100.8542 1.2759 -2.0335 -2.8360

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