GENERAL INFO

Title: 000263603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H16O6
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: -1525.98809412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0011 1.6950 1.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9447 -201.7467 -177.7021 0.2047 0.0038 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1525.98791491 Eh
Zero-point correction 0.360562 Eh
Thermal correction to Energy 0.387337 Eh
Thermal correction to Enthalpy 0.388281 Eh
Thermal correction to Gibbs Free Energy 0.302791 Eh
Sum of electronic and zero-point Energies -1525.627353 Eh
Sum of electronic and thermal Energies -1525.600578 Eh
Sum of electronic and thermal Enthalpies -1525.599634 Eh
Sum of electronic and thermal Free Energies -1525.685123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 1.6941 -0.0009 1.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9826 -177.7444 -198.7163 -0.0016 12.2973 0.0026

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