GENERAL INFO

Title: 000135728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 O 10
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: -1676.81638934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0354 7.1114 0.7220 7.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6908 -210.5886 -200.1218 -20.5785 -0.7459 -1.1684

JOB |

Energies

Energy Value Units
SCF Done: -1676.81637664 Eh
Zero-point correction 0.395004 Eh
Thermal correction to Energy 0.425883 Eh
Thermal correction to Enthalpy 0.426827 Eh
Thermal correction to Gibbs Free Energy 0.329296 Eh
Sum of electronic and zero-point Energies -1676.421373 Eh
Sum of electronic and thermal Energies -1676.390494 Eh
Sum of electronic and thermal Enthalpies -1676.389549 Eh
Sum of electronic and thermal Free Energies -1676.487081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0906 7.1474 0.0278 7.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3594 -204.1354 -200.0187 20.0698 0.8546 0.1016

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