GENERAL INFO

Title: 000155547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 O 3
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: -1082.99686767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0253 -0.4909 -3.6045 4.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6820 -146.3282 -158.4963 -3.1188 0.3940 0.2014

JOB |

Energies

Energy Value Units
SCF Done: -1082.99681931 Eh
Zero-point correction 0.516541 Eh
Thermal correction to Energy 0.540937 Eh
Thermal correction to Enthalpy 0.541881 Eh
Thermal correction to Gibbs Free Energy 0.463656 Eh
Sum of electronic and zero-point Energies -1082.480279 Eh
Sum of electronic and thermal Energies -1082.455883 Eh
Sum of electronic and thermal Enthalpies -1082.454938 Eh
Sum of electronic and thermal Free Energies -1082.533163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0357 -0.2195 3.6255 4.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7223 -146.4856 -158.4396 3.3915 0.1843 -0.9145

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