GENERAL INFO

Title: 000041917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 O 9
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: -1714.56158766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0542 -9.5085 -1.1408 9.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6540 -203.8055 -205.3144 -6.0113 -1.1258 1.7231

JOB |

Energies

Energy Value Units
SCF Done: -1714.56155811 Eh
Zero-point correction 0.386141 Eh
Thermal correction to Energy 0.417256 Eh
Thermal correction to Enthalpy 0.418200 Eh
Thermal correction to Gibbs Free Energy 0.321349 Eh
Sum of electronic and zero-point Energies -1714.175417 Eh
Sum of electronic and thermal Energies -1714.144302 Eh
Sum of electronic and thermal Enthalpies -1714.143358 Eh
Sum of electronic and thermal Free Energies -1714.240209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4486 9.4484 -1.2052 9.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1824 -202.1850 -205.1465 -6.9892 0.3983 -2.4333

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