GENERAL INFO

Title: 000219171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129106
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: -735.435906829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7647 0.8843 1.6121 1.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2011 -101.8868 -99.2172 5.2686 -0.7652 2.3314

JOB |

Energies

Energy Value Units
SCF Done: -735.435824585 Eh
Zero-point correction 0.356243 Eh
Thermal correction to Energy 0.376105 Eh
Thermal correction to Enthalpy 0.377050 Eh
Thermal correction to Gibbs Free Energy 0.301627 Eh
Sum of electronic and zero-point Energies -735.079581 Eh
Sum of electronic and thermal Energies -735.059719 Eh
Sum of electronic and thermal Enthalpies -735.058775 Eh
Sum of electronic and thermal Free Energies -735.134198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8635 -0.9735 -1.5069 1.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1194 -101.6596 -99.5600 -5.1402 1.2548 2.5913

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