GENERAL INFO

Title: 000258176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O2
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: -735.458080549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3331 1.2704 0.9569 1.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3338 -97.2054 -106.7866 1.2943 -2.7387 3.0445

JOB |

Energies

Energy Value Units
SCF Done: -735.458125179 Eh
Zero-point correction 0.355687 Eh
Thermal correction to Energy 0.375313 Eh
Thermal correction to Enthalpy 0.376258 Eh
Thermal correction to Gibbs Free Energy 0.306318 Eh
Sum of electronic and zero-point Energies -735.102438 Eh
Sum of electronic and thermal Energies -735.082812 Eh
Sum of electronic and thermal Enthalpies -735.081868 Eh
Sum of electronic and thermal Free Energies -735.151807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3757 1.2382 0.9829 1.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3012 -97.3147 -106.6567 0.8392 -2.9838 3.1083

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