GENERAL INFO

Title: 000290624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16O2
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: -1073.20548625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9399 0.9121 5.0923 5.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2207 -139.5097 -154.5627 0.3825 3.0231 -2.0339

JOB |

Energies

Energy Value Units
SCF Done: -1073.20546596 Eh
Zero-point correction 0.323499 Eh
Thermal correction to Energy 0.342984 Eh
Thermal correction to Enthalpy 0.343928 Eh
Thermal correction to Gibbs Free Energy 0.274592 Eh
Sum of electronic and zero-point Energies -1072.881967 Eh
Sum of electronic and thermal Energies -1072.862482 Eh
Sum of electronic and thermal Enthalpies -1072.861538 Eh
Sum of electronic and thermal Free Energies -1072.930873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7644 -1.4767 -4.9884 5.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5409 -139.6512 -153.8790 -2.2352 -3.4906 -2.9455

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