GENERAL INFO

Title: 000249934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.493730672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4751 1.8191 0.1473 1.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2387 -112.3763 -107.0149 -2.4757 2.9086 4.7298

JOB |

Energies

Energy Value Units
SCF Done: -773.493576254 Eh
Zero-point correction 0.364376 Eh
Thermal correction to Energy 0.382949 Eh
Thermal correction to Enthalpy 0.383893 Eh
Thermal correction to Gibbs Free Energy 0.314578 Eh
Sum of electronic and zero-point Energies -773.129200 Eh
Sum of electronic and thermal Energies -773.110627 Eh
Sum of electronic and thermal Enthalpies -773.109683 Eh
Sum of electronic and thermal Free Energies -773.178998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 -1.4061 -1.2134 1.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8837 -104.8155 -114.8543 0.5489 -2.9725 -2.7382

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