GENERAL INFO

Title: 000266127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O4
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: -1227.08686273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5752 -1.6435 1.0963 2.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0086 -145.4766 -168.8416 7.3200 16.0782 0.9692

JOB |

Energies

Energy Value Units
SCF Done: -1227.08684229 Eh
Zero-point correction 0.396066 Eh
Thermal correction to Energy 0.421427 Eh
Thermal correction to Enthalpy 0.422371 Eh
Thermal correction to Gibbs Free Energy 0.334245 Eh
Sum of electronic and zero-point Energies -1226.690776 Eh
Sum of electronic and thermal Energies -1226.665416 Eh
Sum of electronic and thermal Enthalpies -1226.664472 Eh
Sum of electronic and thermal Free Energies -1226.752598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7037 1.5221 -1.1924 2.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6330 -143.6379 -168.9329 -8.9504 -15.6625 0.9761

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