GENERAL INFO

Title: 000005213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1715.92731425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7830 1.4366 2.3689 2.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1196 -221.4219 -201.1891 5.1045 -1.0116 12.5894

JOB |

Energies

Energy Value Units
SCF Done: -1715.92726641 Eh
Zero-point correction 0.423801 Eh
Thermal correction to Energy 0.455144 Eh
Thermal correction to Enthalpy 0.456088 Eh
Thermal correction to Gibbs Free Energy 0.359956 Eh
Sum of electronic and zero-point Energies -1715.503465 Eh
Sum of electronic and thermal Energies -1715.472123 Eh
Sum of electronic and thermal Enthalpies -1715.471179 Eh
Sum of electronic and thermal Free Energies -1715.567311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8209 0.0365 2.7599 2.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0543 -227.2271 -195.0994 4.8694 3.1239 -2.6622

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