GENERAL INFO

Title: 000228544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O
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: -698.255628649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3932 1.1559 -0.8325 1.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2080 -101.0745 -106.8292 4.5130 1.4545 -2.4411

JOB |

Energies

Energy Value Units
SCF Done: -698.255597891 Eh
Zero-point correction 0.352581 Eh
Thermal correction to Energy 0.372676 Eh
Thermal correction to Enthalpy 0.373620 Eh
Thermal correction to Gibbs Free Energy 0.304408 Eh
Sum of electronic and zero-point Energies -697.903017 Eh
Sum of electronic and thermal Energies -697.882922 Eh
Sum of electronic and thermal Enthalpies -697.881978 Eh
Sum of electronic and thermal Free Energies -697.951190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3745 1.1681 -0.8468 1.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8539 -101.0911 -107.0756 4.2003 0.8039 -2.4226

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