GENERAL INFO

Title: 000093344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -930.291427525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6193 0.4672 0.2463 1.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5888 -139.1393 -137.8452 1.2462 -2.2287 -0.8926

JOB |

Energies

Energy Value Units
SCF Done: -930.291337007 Eh
Zero-point correction 0.457614 Eh
Thermal correction to Energy 0.482230 Eh
Thermal correction to Enthalpy 0.483174 Eh
Thermal correction to Gibbs Free Energy 0.403976 Eh
Sum of electronic and zero-point Energies -929.833723 Eh
Sum of electronic and thermal Energies -929.809107 Eh
Sum of electronic and thermal Enthalpies -929.808163 Eh
Sum of electronic and thermal Free Energies -929.887361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6844 0.0763 -0.2386 1.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7073 -137.9129 -138.5880 -2.2044 -1.4763 1.3045

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