GENERAL INFO

Title: 000226759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O5
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: -1226.07826048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5873 -3.5682 3.3027 4.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2733 -141.5112 -168.0897 -1.1546 -1.5892 4.5524

JOB |

Energies

Energy Value Units
SCF Done: -1226.07825602 Eh
Zero-point correction 0.385545 Eh
Thermal correction to Energy 0.410441 Eh
Thermal correction to Enthalpy 0.411385 Eh
Thermal correction to Gibbs Free Energy 0.327932 Eh
Sum of electronic and zero-point Energies -1225.692711 Eh
Sum of electronic and thermal Energies -1225.667815 Eh
Sum of electronic and thermal Enthalpies -1225.666871 Eh
Sum of electronic and thermal Free Energies -1225.750324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4951 3.4268 3.4635 4.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2055 -141.8464 -168.4378 -0.8683 1.5110 -3.5588

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