GENERAL INFO

Title: 000252817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158877
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: -1081.78607893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8084 0.5617 0.7975 3.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8198 -145.0885 -154.9134 1.7220 -27.4900 2.7570

JOB |

Energies

Energy Value Units
SCF Done: -1081.78612640 Eh
Zero-point correction 0.494849 Eh
Thermal correction to Energy 0.518608 Eh
Thermal correction to Enthalpy 0.519552 Eh
Thermal correction to Gibbs Free Energy 0.441734 Eh
Sum of electronic and zero-point Energies -1081.291277 Eh
Sum of electronic and thermal Energies -1081.267519 Eh
Sum of electronic and thermal Enthalpies -1081.266574 Eh
Sum of electronic and thermal Free Energies -1081.344393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7906 -0.6746 0.7942 3.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8111 -145.0495 -154.6461 0.4212 27.5323 -2.0343

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