GENERAL INFO

Title: 000031553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20196
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: -1715.92939849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3668 5.4699 4.4664 7.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5737 -210.8272 -190.7469 4.7137 -6.1982 3.5778

JOB |

Energies

Energy Value Units
SCF Done: -1715.92931687 Eh
Zero-point correction 0.424116 Eh
Thermal correction to Energy 0.456299 Eh
Thermal correction to Enthalpy 0.457243 Eh
Thermal correction to Gibbs Free Energy 0.357059 Eh
Sum of electronic and zero-point Energies -1715.505200 Eh
Sum of electronic and thermal Energies -1715.473018 Eh
Sum of electronic and thermal Enthalpies -1715.472074 Eh
Sum of electronic and thermal Free Energies -1715.572258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5379 -6.0531 -3.4711 7.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8605 -208.5644 -191.2851 -3.7939 8.8698 6.4934

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