GENERAL INFO

Title: 000090458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -853.211344992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6895 1.5917 -1.8163 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9484 -123.5368 -118.4328 13.5621 -17.5850 -8.1837

JOB |

Energies

Energy Value Units
SCF Done: -853.211308233 Eh
Zero-point correction 0.439478 Eh
Thermal correction to Energy 0.463537 Eh
Thermal correction to Enthalpy 0.464481 Eh
Thermal correction to Gibbs Free Energy 0.380921 Eh
Sum of electronic and zero-point Energies -852.771830 Eh
Sum of electronic and thermal Energies -852.747771 Eh
Sum of electronic and thermal Enthalpies -852.746827 Eh
Sum of electronic and thermal Free Energies -852.830387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6927 2.2990 -0.7368 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4685 -115.1323 -127.0180 21.3802 -8.3148 -6.0548

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