GENERAL INFO

Title: 000229121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O2
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: -778.290445314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8081 -1.0008 1.3619 2.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8715 -113.1338 -117.9617 3.3185 -7.3149 -0.2461

JOB |

Energies

Energy Value Units
SCF Done: -778.290296959 Eh
Zero-point correction 0.451507 Eh
Thermal correction to Energy 0.474245 Eh
Thermal correction to Enthalpy 0.475189 Eh
Thermal correction to Gibbs Free Energy 0.395705 Eh
Sum of electronic and zero-point Energies -777.838790 Eh
Sum of electronic and thermal Energies -777.816052 Eh
Sum of electronic and thermal Enthalpies -777.815108 Eh
Sum of electronic and thermal Free Energies -777.894592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8173 0.5383 1.5921 2.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7846 -115.8639 -115.0995 -4.6819 -6.9603 -1.9479

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