GENERAL INFO

Title: 000280670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O4
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: -1147.35007622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9555 -0.3863 -2.8396 8.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2904 -145.4893 -150.7037 2.9391 3.6047 4.7893

JOB |

Energies

Energy Value Units
SCF Done: -1147.34995960 Eh
Zero-point correction 0.317339 Eh
Thermal correction to Energy 0.338646 Eh
Thermal correction to Enthalpy 0.339590 Eh
Thermal correction to Gibbs Free Energy 0.265734 Eh
Sum of electronic and zero-point Energies -1147.032620 Eh
Sum of electronic and thermal Energies -1147.011314 Eh
Sum of electronic and thermal Enthalpies -1147.010370 Eh
Sum of electronic and thermal Free Energies -1147.084226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0492 -0.6431 -2.5088 8.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7201 -144.0621 -151.6678 2.8244 2.0235 3.9311

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