GENERAL INFO

Title: 000102567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -850.843731431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0674 -0.5319 -1.5780 1.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9577 -118.2857 -122.6410 -4.4255 -2.3115 -2.1976

JOB |

Energies

Energy Value Units
SCF Done: -850.843808059 Eh
Zero-point correction 0.398119 Eh
Thermal correction to Energy 0.417945 Eh
Thermal correction to Enthalpy 0.418889 Eh
Thermal correction to Gibbs Free Energy 0.348485 Eh
Sum of electronic and zero-point Energies -850.445689 Eh
Sum of electronic and thermal Energies -850.425863 Eh
Sum of electronic and thermal Enthalpies -850.424919 Eh
Sum of electronic and thermal Free Energies -850.495323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6807 1.1513 -1.4566 1.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7105 -122.6194 -121.8782 -2.7362 1.0276 3.0413

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