GENERAL INFO

Title: 000135220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 O 9
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: -1643.17317347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2856 2.8677 1.1094 6.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9020 -205.3556 -201.1670 5.6556 -17.1132 -4.9472

JOB |

Energies

Energy Value Units
SCF Done: -1643.17308014 Eh
Zero-point correction 0.464450 Eh
Thermal correction to Energy 0.495972 Eh
Thermal correction to Enthalpy 0.496916 Eh
Thermal correction to Gibbs Free Energy 0.401804 Eh
Sum of electronic and zero-point Energies -1642.708631 Eh
Sum of electronic and thermal Energies -1642.677108 Eh
Sum of electronic and thermal Enthalpies -1642.676164 Eh
Sum of electronic and thermal Free Energies -1642.771276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3921 2.5533 1.3386 6.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0311 -203.7512 -201.6198 8.2100 -18.0295 -5.9210

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