GENERAL INFO

Title: 000190146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116616
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: -1532.76646479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2673 0.5185 -3.3469 3.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2302 -182.6721 -198.7386 4.5211 9.8344 7.8865

JOB |

Energies

Energy Value Units
SCF Done: -1532.76648571 Eh
Zero-point correction 0.468705 Eh
Thermal correction to Energy 0.497534 Eh
Thermal correction to Enthalpy 0.498478 Eh
Thermal correction to Gibbs Free Energy 0.404950 Eh
Sum of electronic and zero-point Energies -1532.297781 Eh
Sum of electronic and thermal Energies -1532.268952 Eh
Sum of electronic and thermal Enthalpies -1532.268008 Eh
Sum of electronic and thermal Free Energies -1532.361535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1672 -0.3547 3.4046 3.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7411 -180.3191 -200.3450 -2.9160 -8.2525 7.4333

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