GENERAL INFO

Title: 000148928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 24 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: -1532.76964356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8385 -0.4609 -1.3283 1.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6856 -182.2198 -196.8268 16.5191 -0.1565 -2.3130

JOB |

Energies

Energy Value Units
SCF Done: -1532.76965473 Eh
Zero-point correction 0.468841 Eh
Thermal correction to Energy 0.497664 Eh
Thermal correction to Enthalpy 0.498608 Eh
Thermal correction to Gibbs Free Energy 0.405292 Eh
Sum of electronic and zero-point Energies -1532.300813 Eh
Sum of electronic and thermal Energies -1532.271991 Eh
Sum of electronic and thermal Enthalpies -1532.271046 Eh
Sum of electronic and thermal Free Energies -1532.364362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3553 -0.8142 1.3750 1.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0165 -185.5135 -197.2996 16.7815 -0.1405 2.4503

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