GENERAL INFO

Title: 000252035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24O6
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: -1568.84367330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1664 2.8127 -0.6963 5.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7836 -182.7814 -201.2427 -13.2403 -12.4535 -3.9821

JOB |

Energies

Energy Value Units
SCF Done: -1568.84358989 Eh
Zero-point correction 0.453431 Eh
Thermal correction to Energy 0.484302 Eh
Thermal correction to Enthalpy 0.485246 Eh
Thermal correction to Gibbs Free Energy 0.384963 Eh
Sum of electronic and zero-point Energies -1568.390159 Eh
Sum of electronic and thermal Energies -1568.359288 Eh
Sum of electronic and thermal Enthalpies -1568.358344 Eh
Sum of electronic and thermal Free Energies -1568.458627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2571 -2.7376 -0.3771 5.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5496 -182.3810 -198.9495 -14.3086 14.2478 3.3070

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