GENERAL INFO

Title: 000229132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O3
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: -848.664507207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 4.0508 -0.2481 4.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0418 -112.8594 -116.8403 -18.1328 0.6872 -0.5201

JOB |

Energies

Energy Value Units
SCF Done: -848.664540125 Eh
Zero-point correction 0.366770 Eh
Thermal correction to Energy 0.388212 Eh
Thermal correction to Enthalpy 0.389157 Eh
Thermal correction to Gibbs Free Energy 0.313147 Eh
Sum of electronic and zero-point Energies -848.297770 Eh
Sum of electronic and thermal Energies -848.276328 Eh
Sum of electronic and thermal Enthalpies -848.275384 Eh
Sum of electronic and thermal Free Energies -848.351393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2477 4.0584 0.1562 4.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7598 -113.8500 -116.8548 19.0715 0.3766 0.5382

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