GENERAL INFO

Title: 000111418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -735.419439638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4845 0.0126 0.1248 1.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5737 -105.8169 -104.4872 0.8818 -1.3814 -2.9482

JOB |

Energies

Energy Value Units
SCF Done: -735.419446477 Eh
Zero-point correction 0.359858 Eh
Thermal correction to Energy 0.377069 Eh
Thermal correction to Enthalpy 0.378013 Eh
Thermal correction to Gibbs Free Energy 0.314484 Eh
Sum of electronic and zero-point Energies -735.059589 Eh
Sum of electronic and thermal Energies -735.042377 Eh
Sum of electronic and thermal Enthalpies -735.041433 Eh
Sum of electronic and thermal Free Energies -735.104962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4850 -0.0136 0.1158 1.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5313 -105.7887 -104.5056 1.1294 -1.1828 -2.9599

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