GENERAL INFO

Title: 000036597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -1523.08679252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9394 -8.3559 -1.1855 8.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6688 -176.4169 -183.3287 -0.5908 0.5649 2.1585

JOB |

Energies

Energy Value Units
SCF Done: -1523.08681073 Eh
Zero-point correction 0.333430 Eh
Thermal correction to Energy 0.361611 Eh
Thermal correction to Enthalpy 0.362555 Eh
Thermal correction to Gibbs Free Energy 0.273202 Eh
Sum of electronic and zero-point Energies -1522.753381 Eh
Sum of electronic and thermal Energies -1522.725200 Eh
Sum of electronic and thermal Enthalpies -1522.724256 Eh
Sum of electronic and thermal Free Energies -1522.813609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7440 8.3237 -1.5077 8.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7862 -176.5516 -182.7795 -1.6883 -1.6751 -3.1601

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