GENERAL INFO

Title: 000128369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1676.57369322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2190 0.9160 -1.8077 6.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1197 -211.6633 -204.7002 15.6890 -17.3888 -12.0277

JOB |

Energies

Energy Value Units
SCF Done: -1676.57370089 Eh
Zero-point correction 0.381603 Eh
Thermal correction to Energy 0.411671 Eh
Thermal correction to Enthalpy 0.412615 Eh
Thermal correction to Gibbs Free Energy 0.319932 Eh
Sum of electronic and zero-point Energies -1676.192098 Eh
Sum of electronic and thermal Energies -1676.162030 Eh
Sum of electronic and thermal Enthalpies -1676.161085 Eh
Sum of electronic and thermal Free Energies -1676.253769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2434 0.9514 -1.7022 6.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3710 -210.6089 -204.9874 16.7863 -17.0854 -12.5611

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