GENERAL INFO

Title: 000219152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O4
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: -1153.35170780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8921 1.4184 2.5430 3.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0763 -144.3256 -155.5750 -4.1061 -8.4137 -5.3584

JOB |

Energies

Energy Value Units
SCF Done: -1153.35169011 Eh
Zero-point correction 0.427774 Eh
Thermal correction to Energy 0.453765 Eh
Thermal correction to Enthalpy 0.454709 Eh
Thermal correction to Gibbs Free Energy 0.370656 Eh
Sum of electronic and zero-point Energies -1152.923917 Eh
Sum of electronic and thermal Energies -1152.897925 Eh
Sum of electronic and thermal Enthalpies -1152.896981 Eh
Sum of electronic and thermal Free Energies -1152.981034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2326 1.0724 2.5698 3.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9875 -143.7637 -158.6351 -2.2684 -6.4145 -5.2009

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