GENERAL INFO

Title: 000135129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 36 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: -1008.94352503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1500 1.0594 -0.6223 1.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9897 -157.7821 -142.8508 3.8448 -0.1825 7.9290

JOB |

Energies

Energy Value Units
SCF Done: -1008.94364695 Eh
Zero-point correction 0.523884 Eh
Thermal correction to Energy 0.553877 Eh
Thermal correction to Enthalpy 0.554821 Eh
Thermal correction to Gibbs Free Energy 0.457969 Eh
Sum of electronic and zero-point Energies -1008.419762 Eh
Sum of electronic and thermal Energies -1008.389770 Eh
Sum of electronic and thermal Enthalpies -1008.388826 Eh
Sum of electronic and thermal Free Energies -1008.485678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2223 -1.0653 -0.5904 1.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4439 -157.6456 -142.3810 4.4234 0.3588 -7.3787

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