GENERAL INFO

Title: 000063021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1079.32186906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7625 0.5202 -2.0199 3.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2435 -140.8032 -142.1350 -5.7630 -14.2807 0.3228

JOB |

Energies

Energy Value Units
SCF Done: -1079.32201648 Eh
Zero-point correction 0.447353 Eh
Thermal correction to Energy 0.471360 Eh
Thermal correction to Enthalpy 0.472304 Eh
Thermal correction to Gibbs Free Energy 0.393997 Eh
Sum of electronic and zero-point Energies -1078.874664 Eh
Sum of electronic and thermal Energies -1078.850657 Eh
Sum of electronic and thermal Enthalpies -1078.849712 Eh
Sum of electronic and thermal Free Energies -1078.928019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7683 0.2173 -2.0668 3.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5778 -140.5361 -142.0580 -9.7659 11.0909 0.0673

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