GENERAL INFO

Title: 000106816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -736.657368827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7787 -0.5494 1.8527 2.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2186 -105.4715 -110.0676 -4.5029 3.9442 0.8032

JOB |

Energies

Energy Value Units
SCF Done: -736.657117898 Eh
Zero-point correction 0.378499 Eh
Thermal correction to Energy 0.398444 Eh
Thermal correction to Enthalpy 0.399388 Eh
Thermal correction to Gibbs Free Energy 0.328190 Eh
Sum of electronic and zero-point Energies -736.278619 Eh
Sum of electronic and thermal Energies -736.258674 Eh
Sum of electronic and thermal Enthalpies -736.257730 Eh
Sum of electronic and thermal Free Energies -736.328928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5953 0.6430 1.8898 2.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5004 -107.0361 -110.5569 -2.0558 -3.7282 -1.6764

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