GENERAL INFO

Title: 000190141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116621
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: -1532.76631788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2610 0.5132 -3.3573 3.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6072 -191.0078 -196.9597 7.2118 14.4874 5.8577

JOB |

Energies

Energy Value Units
SCF Done: -1532.76633767 Eh
Zero-point correction 0.468704 Eh
Thermal correction to Energy 0.497544 Eh
Thermal correction to Enthalpy 0.498488 Eh
Thermal correction to Gibbs Free Energy 0.404740 Eh
Sum of electronic and zero-point Energies -1532.297633 Eh
Sum of electronic and thermal Energies -1532.268794 Eh
Sum of electronic and thermal Enthalpies -1532.267850 Eh
Sum of electronic and thermal Free Energies -1532.361598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1525 0.2448 3.4261 3.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6324 -189.0041 -198.7520 -8.4108 13.0765 -5.8967

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