GENERAL INFO

Title: 000252814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158878
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: -1081.76653757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1393 -1.4733 1.1048 4.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5696 -147.3934 -151.8021 0.7672 9.5048 5.3804

JOB |

Energies

Energy Value Units
SCF Done: -1081.76651933 Eh
Zero-point correction 0.494781 Eh
Thermal correction to Energy 0.519073 Eh
Thermal correction to Enthalpy 0.520017 Eh
Thermal correction to Gibbs Free Energy 0.440761 Eh
Sum of electronic and zero-point Energies -1081.271738 Eh
Sum of electronic and thermal Energies -1081.247446 Eh
Sum of electronic and thermal Enthalpies -1081.246502 Eh
Sum of electronic and thermal Free Energies -1081.325759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0896 1.6907 0.9723 4.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0750 -148.3822 -150.6021 0.6193 -9.0965 -5.5213

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