GENERAL INFO

Title: 000057183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1604.12517000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1594 0.8251 1.3522 1.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9988 -183.5101 -177.1132 -5.2701 0.2215 11.4905

JOB |

Energies

Energy Value Units
SCF Done: -1604.12516737 Eh
Zero-point correction 0.448849 Eh
Thermal correction to Energy 0.483431 Eh
Thermal correction to Enthalpy 0.484375 Eh
Thermal correction to Gibbs Free Energy 0.376676 Eh
Sum of electronic and zero-point Energies -1603.676318 Eh
Sum of electronic and thermal Energies -1603.641736 Eh
Sum of electronic and thermal Enthalpies -1603.640792 Eh
Sum of electronic and thermal Free Energies -1603.748491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1716 -0.3709 1.5383 1.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7947 -189.9454 -170.9126 -4.4274 1.6353 -7.3448

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