GENERAL INFO

Title: 000223053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18O3
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: -1149.55447832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4526 3.7476 0.9304 4.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4392 -163.5257 -142.0941 -1.7828 -1.4022 -6.4588

JOB |

Energies

Energy Value Units
SCF Done: -1149.55437639 Eh
Zero-point correction 0.348846 Eh
Thermal correction to Energy 0.369984 Eh
Thermal correction to Enthalpy 0.370928 Eh
Thermal correction to Gibbs Free Energy 0.296179 Eh
Sum of electronic and zero-point Energies -1149.205531 Eh
Sum of electronic and thermal Energies -1149.184393 Eh
Sum of electronic and thermal Enthalpies -1149.183448 Eh
Sum of electronic and thermal Free Energies -1149.258198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1162 -2.9297 1.9893 4.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5005 -154.9320 -148.3008 -3.5232 4.0714 10.8038

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