GENERAL INFO

Title: 000246292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O4
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: -1071.23186989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8384 0.0513 0.2822 0.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6733 -158.0966 -133.7369 -11.6020 1.7747 2.2629

JOB |

Energies

Energy Value Units
SCF Done: -1071.23187950 Eh
Zero-point correction 0.305154 Eh
Thermal correction to Energy 0.326228 Eh
Thermal correction to Enthalpy 0.327173 Eh
Thermal correction to Gibbs Free Energy 0.253113 Eh
Sum of electronic and zero-point Energies -1070.926726 Eh
Sum of electronic and thermal Energies -1070.905651 Eh
Sum of electronic and thermal Enthalpies -1070.904707 Eh
Sum of electronic and thermal Free Energies -1070.978767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8376 -0.0285 -0.2872 0.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6805 -158.4284 -133.5581 11.2491 -0.9348 0.7995

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