GENERAL INFO

Title: 000128251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -852.029656067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9618 -3.3460 -1.8591 4.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5397 -122.8041 -121.5284 4.4871 0.6418 -5.3706

JOB |

Energies

Energy Value Units
SCF Done: -852.029663245 Eh
Zero-point correction 0.425191 Eh
Thermal correction to Energy 0.443729 Eh
Thermal correction to Enthalpy 0.444673 Eh
Thermal correction to Gibbs Free Energy 0.380210 Eh
Sum of electronic and zero-point Energies -851.604472 Eh
Sum of electronic and thermal Energies -851.585934 Eh
Sum of electronic and thermal Enthalpies -851.584990 Eh
Sum of electronic and thermal Free Energies -851.649453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9432 3.3539 1.8743 4.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8825 -122.8482 -121.5460 -4.6901 -0.8825 -5.4275

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