GENERAL INFO

Title: 000086739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 2
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: -773.501224564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3944 -1.4987 -1.3887 2.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5346 -105.0833 -112.4800 -5.9255 -5.2356 -2.1138

JOB |

Energies

Energy Value Units
SCF Done: -773.501232911 Eh
Zero-point correction 0.365320 Eh
Thermal correction to Energy 0.383284 Eh
Thermal correction to Enthalpy 0.384228 Eh
Thermal correction to Gibbs Free Energy 0.319727 Eh
Sum of electronic and zero-point Energies -773.135913 Eh
Sum of electronic and thermal Energies -773.117949 Eh
Sum of electronic and thermal Enthalpies -773.117005 Eh
Sum of electronic and thermal Free Energies -773.181506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3372 -1.5681 -1.3256 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0832 -105.7826 -112.3351 -6.2079 -4.8437 -2.6675

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