GENERAL INFO

Title: 000183193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 2
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: -1073.23073925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 -1.0506 -0.0265 2.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3460 -134.8747 -145.0763 -9.1919 1.7846 0.9355

JOB |

Energies

Energy Value Units
SCF Done: -1073.23074350 Eh
Zero-point correction 0.324302 Eh
Thermal correction to Energy 0.343925 Eh
Thermal correction to Enthalpy 0.344869 Eh
Thermal correction to Gibbs Free Energy 0.274025 Eh
Sum of electronic and zero-point Energies -1072.906441 Eh
Sum of electronic and thermal Energies -1072.886819 Eh
Sum of electronic and thermal Enthalpies -1072.885874 Eh
Sum of electronic and thermal Free Energies -1072.956718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1566 -0.8888 -0.2644 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6482 -136.1048 -144.7322 8.0906 4.3829 1.3656

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