GENERAL INFO

Title: 000299220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192312
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: -1226.10945099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1554 2.2074 1.2959 4.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8547 -151.1631 -155.2644 -8.0232 -25.3692 -7.9321

JOB |

Energies

Energy Value Units
SCF Done: -1226.10945425 Eh
Zero-point correction 0.388169 Eh
Thermal correction to Energy 0.413168 Eh
Thermal correction to Enthalpy 0.414112 Eh
Thermal correction to Gibbs Free Energy 0.328342 Eh
Sum of electronic and zero-point Energies -1225.721285 Eh
Sum of electronic and thermal Energies -1225.696286 Eh
Sum of electronic and thermal Enthalpies -1225.695342 Eh
Sum of electronic and thermal Free Energies -1225.781112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5569 1.1800 -2.9283 4.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3389 -160.0122 -154.1246 -12.9228 -18.7308 -11.7572

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