GENERAL INFO

Title: 000198788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 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: -1491.58746766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3404 -3.4874 -0.1347 4.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7001 -183.7930 -196.2776 7.4411 -4.5116 0.7165

JOB |

Energies

Energy Value Units
SCF Done: -1491.58745800 Eh
Zero-point correction 0.421478 Eh
Thermal correction to Energy 0.450049 Eh
Thermal correction to Enthalpy 0.450993 Eh
Thermal correction to Gibbs Free Energy 0.360792 Eh
Sum of electronic and zero-point Energies -1491.165980 Eh
Sum of electronic and thermal Energies -1491.137409 Eh
Sum of electronic and thermal Enthalpies -1491.136465 Eh
Sum of electronic and thermal Free Energies -1491.226666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3750 -3.4490 -0.3489 4.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6838 -183.8986 -196.1037 8.8264 -4.3227 1.4102

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