GENERAL INFO

Title: 000181193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 24 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: -1568.82902542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2429 -4.1876 0.4142 5.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6385 -214.9023 -198.5926 -3.2069 -1.3360 -7.8447

JOB |

Energies

Energy Value Units
SCF Done: -1568.82912882 Eh
Zero-point correction 0.455857 Eh
Thermal correction to Energy 0.486000 Eh
Thermal correction to Enthalpy 0.486945 Eh
Thermal correction to Gibbs Free Energy 0.391559 Eh
Sum of electronic and zero-point Energies -1568.373272 Eh
Sum of electronic and thermal Energies -1568.343128 Eh
Sum of electronic and thermal Enthalpies -1568.342184 Eh
Sum of electronic and thermal Free Energies -1568.437569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0705 4.2798 0.9126 5.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2208 -216.2885 -196.8043 -6.6656 1.6740 5.4173

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