GENERAL INFO

Title: 000265725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18O4
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: -1224.64199142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 8.8034 0.0059 8.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8812 -133.3602 -170.9833 -0.0983 -0.9549 -0.1376

JOB |

Energies

Energy Value Units
SCF Done: -1224.64194011 Eh
Zero-point correction 0.349202 Eh
Thermal correction to Energy 0.372011 Eh
Thermal correction to Enthalpy 0.372955 Eh
Thermal correction to Gibbs Free Energy 0.295019 Eh
Sum of electronic and zero-point Energies -1224.292738 Eh
Sum of electronic and thermal Energies -1224.269930 Eh
Sum of electronic and thermal Enthalpies -1224.268985 Eh
Sum of electronic and thermal Free Energies -1224.346922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 8.8040 0.0006 8.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9464 -135.0492 -170.9139 0.0022 1.6089 0.0030

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