GENERAL INFO

Title: 000191851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 O 1
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: -932.606659272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4223 -1.0458 -1.2014 1.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1358 -146.4645 -139.1449 -2.1046 -8.5515 -6.2039

JOB |

Energies

Energy Value Units
SCF Done: -932.606637961 Eh
Zero-point correction 0.497617 Eh
Thermal correction to Energy 0.525255 Eh
Thermal correction to Enthalpy 0.526199 Eh
Thermal correction to Gibbs Free Energy 0.439009 Eh
Sum of electronic and zero-point Energies -932.109021 Eh
Sum of electronic and thermal Energies -932.081383 Eh
Sum of electronic and thermal Enthalpies -932.080439 Eh
Sum of electronic and thermal Free Energies -932.167629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 0.2400 -1.5942 1.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9937 -136.0561 -148.3368 5.0297 -8.7388 -2.9736

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