GENERAL INFO

Title: 000247835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H36O
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: -933.858703351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8687 0.7440 -1.6174 1.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7362 -142.6967 -147.5701 -0.7356 5.4232 1.3035

JOB |

Energies

Energy Value Units
SCF Done: -933.858721499 Eh
Zero-point correction 0.531034 Eh
Thermal correction to Energy 0.554326 Eh
Thermal correction to Enthalpy 0.555271 Eh
Thermal correction to Gibbs Free Energy 0.480894 Eh
Sum of electronic and zero-point Energies -933.327687 Eh
Sum of electronic and thermal Energies -933.304395 Eh
Sum of electronic and thermal Enthalpies -933.303451 Eh
Sum of electronic and thermal Free Energies -933.377828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8806 0.4121 -1.7259 1.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7983 -142.3980 -147.9593 0.3822 5.2008 0.2130

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