GENERAL INFO

Title: 000178322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104684
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: -736.614755435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0962 0.5336 -0.6148 1.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3877 -110.5858 -104.1365 -7.2665 -3.5867 -6.4472

JOB |

Energies

Energy Value Units
SCF Done: -736.614726159 Eh
Zero-point correction 0.379589 Eh
Thermal correction to Energy 0.398072 Eh
Thermal correction to Enthalpy 0.399016 Eh
Thermal correction to Gibbs Free Energy 0.335637 Eh
Sum of electronic and zero-point Energies -736.235137 Eh
Sum of electronic and thermal Energies -736.216654 Eh
Sum of electronic and thermal Enthalpies -736.215710 Eh
Sum of electronic and thermal Free Energies -736.279089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1038 0.4775 0.6452 1.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6585 -111.3815 -104.1692 6.7859 -3.2360 6.6413

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