GENERAL INFO

Title: 000148925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79932
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: -1532.76837598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4000 -1.0527 -0.6738 2.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1832 -176.9773 -199.0454 13.4209 0.0072 3.1433

JOB |

Energies

Energy Value Units
SCF Done: -1532.76833802 Eh
Zero-point correction 0.468686 Eh
Thermal correction to Energy 0.497600 Eh
Thermal correction to Enthalpy 0.498544 Eh
Thermal correction to Gibbs Free Energy 0.403750 Eh
Sum of electronic and zero-point Energies -1532.299652 Eh
Sum of electronic and thermal Energies -1532.270738 Eh
Sum of electronic and thermal Enthalpies -1532.269794 Eh
Sum of electronic and thermal Free Energies -1532.364588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6275 0.0018 0.6467 2.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5639 -170.2278 -199.1584 -1.9809 1.0990 3.0503

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