GENERAL INFO

Title: 000044267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 O 4
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: -1225.90811398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.1624 -2.0315 2.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7459 -158.8223 -159.5627 -14.0876 -4.6035 -4.7224

JOB |

Energies

Energy Value Units
SCF Done: -1225.90802965 Eh
Zero-point correction 0.375105 Eh
Thermal correction to Energy 0.399786 Eh
Thermal correction to Enthalpy 0.400730 Eh
Thermal correction to Gibbs Free Energy 0.316591 Eh
Sum of electronic and zero-point Energies -1225.532925 Eh
Sum of electronic and thermal Energies -1225.508244 Eh
Sum of electronic and thermal Enthalpies -1225.507300 Eh
Sum of electronic and thermal Free Energies -1225.591439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0508 -0.1175 2.0335 2.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7695 -148.9223 -159.7179 15.2410 5.6229 -3.0760

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