GENERAL INFO

Title: 000125990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 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: -1754.04173760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3667 4.2481 1.2050 4.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5168 -218.4690 -204.4332 -0.5032 2.4067 3.6103

JOB |

Energies

Energy Value Units
SCF Done: -1754.04180562 Eh
Zero-point correction 0.428532 Eh
Thermal correction to Energy 0.462025 Eh
Thermal correction to Enthalpy 0.462969 Eh
Thermal correction to Gibbs Free Energy 0.363132 Eh
Sum of electronic and zero-point Energies -1753.613273 Eh
Sum of electronic and thermal Energies -1753.579781 Eh
Sum of electronic and thermal Enthalpies -1753.578837 Eh
Sum of electronic and thermal Free Energies -1753.678673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7930 4.5001 -0.6919 4.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2553 -215.9969 -205.7786 7.5580 -1.2514 -5.6754

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