GENERAL INFO

Title: 000260683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O9
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: -1564.66589127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6998 4.1488 5.1387 6.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8799 -188.7417 -170.0230 -1.6815 5.1390 -15.2692

JOB |

Energies

Energy Value Units
SCF Done: -1564.66575584 Eh
Zero-point correction 0.409956 Eh
Thermal correction to Energy 0.439936 Eh
Thermal correction to Enthalpy 0.440880 Eh
Thermal correction to Gibbs Free Energy 0.347690 Eh
Sum of electronic and zero-point Energies -1564.255800 Eh
Sum of electronic and thermal Energies -1564.225820 Eh
Sum of electronic and thermal Enthalpies -1564.224876 Eh
Sum of electronic and thermal Free Energies -1564.318066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 -0.2018 5.8935 6.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2025 -167.5009 -189.8590 -8.8489 3.8220 10.1230

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