GENERAL INFO

Title: 000242864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O3
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: -1081.77375466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1679 -1.8655 0.6757 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8521 -152.0620 -152.4995 25.2458 3.4032 4.1215

JOB |

Energies

Energy Value Units
SCF Done: -1081.77365647 Eh
Zero-point correction 0.493991 Eh
Thermal correction to Energy 0.518782 Eh
Thermal correction to Enthalpy 0.519726 Eh
Thermal correction to Gibbs Free Energy 0.441000 Eh
Sum of electronic and zero-point Energies -1081.279666 Eh
Sum of electronic and thermal Energies -1081.254875 Eh
Sum of electronic and thermal Enthalpies -1081.253930 Eh
Sum of electronic and thermal Free Energies -1081.332657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1740 -1.9074 -0.5437 1.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5258 -152.8728 -151.9914 -24.6042 5.1421 -3.8269

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