GENERAL INFO

Title: 000242152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146248
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: -848.634364454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1391 0.3334 1.3481 2.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7387 -117.8830 -118.5333 -15.0160 -4.5382 -6.9200

JOB |

Energies

Energy Value Units
SCF Done: -848.634343749 Eh
Zero-point correction 0.367919 Eh
Thermal correction to Energy 0.387377 Eh
Thermal correction to Enthalpy 0.388321 Eh
Thermal correction to Gibbs Free Energy 0.318285 Eh
Sum of electronic and zero-point Energies -848.266425 Eh
Sum of electronic and thermal Energies -848.246967 Eh
Sum of electronic and thermal Enthalpies -848.246023 Eh
Sum of electronic and thermal Free Energies -848.316059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0516 0.6287 1.3786 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3555 -120.9083 -115.2692 -16.1069 -0.6342 -5.2913

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