GENERAL INFO

Title: 000299619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187914
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: -735.477925371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8475 -0.2666 -1.3897 1.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0822 -103.0968 -110.0485 1.1524 6.2431 -0.9197

JOB |

Energies

Energy Value Units
SCF Done: -735.478052347 Eh
Zero-point correction 0.363469 Eh
Thermal correction to Energy 0.379439 Eh
Thermal correction to Enthalpy 0.380383 Eh
Thermal correction to Gibbs Free Energy 0.316750 Eh
Sum of electronic and zero-point Energies -735.114583 Eh
Sum of electronic and thermal Energies -735.098613 Eh
Sum of electronic and thermal Enthalpies -735.097669 Eh
Sum of electronic and thermal Free Energies -735.161302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8409 0.5332 -1.3156 1.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9695 -104.3158 -108.9016 -2.4030 5.8007 2.8145

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