GENERAL INFO

Title: 000082022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52568
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: -1008.97928062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 2.3422 -0.0116 2.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7183 -171.2964 -146.1327 -0.0468 -4.3043 0.1616

JOB |

Energies

Energy Value Units
SCF Done: -1008.97928114 Eh
Zero-point correction 0.525415 Eh
Thermal correction to Energy 0.553641 Eh
Thermal correction to Enthalpy 0.554585 Eh
Thermal correction to Gibbs Free Energy 0.468795 Eh
Sum of electronic and zero-point Energies -1008.453866 Eh
Sum of electronic and thermal Energies -1008.425640 Eh
Sum of electronic and thermal Enthalpies -1008.424696 Eh
Sum of electronic and thermal Free Energies -1008.510486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -2.3422 0.0111 2.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6705 -171.4727 -146.1806 0.0318 4.2741 0.1548

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