GENERAL INFO

Title: 000226246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18O5
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: -1299.84830724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6430 0.3763 -1.4458 3.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3833 -145.7674 -160.5258 3.4705 -18.3747 2.6578

JOB |

Energies

Energy Value Units
SCF Done: -1299.84839553 Eh
Zero-point correction 0.353330 Eh
Thermal correction to Energy 0.378122 Eh
Thermal correction to Enthalpy 0.379067 Eh
Thermal correction to Gibbs Free Energy 0.295113 Eh
Sum of electronic and zero-point Energies -1299.495066 Eh
Sum of electronic and thermal Energies -1299.470273 Eh
Sum of electronic and thermal Enthalpies -1299.469329 Eh
Sum of electronic and thermal Free Energies -1299.553283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7216 -0.0412 1.2852 3.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8883 -145.2996 -159.1982 0.1741 -18.2945 -0.0551

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