GENERAL INFO

Title: 000220773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O4
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: -1148.56820975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6797 -0.9629 -2.9359 3.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5299 -133.9067 -151.8968 3.2760 0.2724 -7.2349

JOB |

Energies

Energy Value Units
SCF Done: -1148.56818303 Eh
Zero-point correction 0.340589 Eh
Thermal correction to Energy 0.362168 Eh
Thermal correction to Enthalpy 0.363112 Eh
Thermal correction to Gibbs Free Energy 0.286710 Eh
Sum of electronic and zero-point Energies -1148.227594 Eh
Sum of electronic and thermal Energies -1148.206015 Eh
Sum of electronic and thermal Enthalpies -1148.205071 Eh
Sum of electronic and thermal Free Energies -1148.281473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3038 -0.5409 -2.6009 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1948 -132.1864 -152.1467 4.3617 5.4003 -4.4955

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