GENERAL INFO

Title: 000260423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22O4
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: -1265.09706890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6518 4.3135 0.0792 4.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7626 -173.0828 -167.1484 11.5719 -0.8671 2.4423

JOB |

Energies

Energy Value Units
SCF Done: -1265.09707472 Eh
Zero-point correction 0.399934 Eh
Thermal correction to Energy 0.426117 Eh
Thermal correction to Enthalpy 0.427061 Eh
Thermal correction to Gibbs Free Energy 0.338662 Eh
Sum of electronic and zero-point Energies -1264.697140 Eh
Sum of electronic and thermal Energies -1264.670958 Eh
Sum of electronic and thermal Enthalpies -1264.670014 Eh
Sum of electronic and thermal Free Energies -1264.758413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0227 3.1849 2.8020 4.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1941 -167.8627 -171.0654 -5.0763 -8.8925 -2.9775

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