GENERAL INFO

Title: 000015186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 O 5
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: -1299.82002677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3011 4.5447 1.7677 4.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6556 -181.1484 -159.5117 -21.8617 -7.9283 0.1156

JOB |

Energies

Energy Value Units
SCF Done: -1299.82004560 Eh
Zero-point correction 0.353735 Eh
Thermal correction to Energy 0.379129 Eh
Thermal correction to Enthalpy 0.380073 Eh
Thermal correction to Gibbs Free Energy 0.295947 Eh
Sum of electronic and zero-point Energies -1299.466310 Eh
Sum of electronic and thermal Energies -1299.440917 Eh
Sum of electronic and thermal Enthalpies -1299.439972 Eh
Sum of electronic and thermal Free Energies -1299.524099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0293 4.7525 -1.1336 4.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0348 -177.3281 -159.7836 26.1812 -5.0317 -3.7520

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