GENERAL INFO

Title: 000065639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 O 6
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: -1529.54755943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1970 0.6659 -1.4128 1.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7775 -175.9292 -188.9465 10.4566 -1.4868 -5.9335

JOB |

Energies

Energy Value Units
SCF Done: -1529.54754974 Eh
Zero-point correction 0.427363 Eh
Thermal correction to Energy 0.455981 Eh
Thermal correction to Enthalpy 0.456926 Eh
Thermal correction to Gibbs Free Energy 0.364589 Eh
Sum of electronic and zero-point Energies -1529.120186 Eh
Sum of electronic and thermal Energies -1529.091568 Eh
Sum of electronic and thermal Enthalpies -1529.090624 Eh
Sum of electronic and thermal Free Energies -1529.182961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2441 -0.6549 -1.4108 1.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8472 -176.9003 -189.0329 10.1248 1.3723 5.7252

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