GENERAL INFO

Title: 000179090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 8
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: -1414.69014114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0247 4.7066 -1.9131 11.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3916 -155.6713 -165.4318 -20.5219 -9.0347 -4.7395

JOB |

Energies

Energy Value Units
SCF Done: -1414.69004064 Eh
Zero-point correction 0.410956 Eh
Thermal correction to Energy 0.440672 Eh
Thermal correction to Enthalpy 0.441616 Eh
Thermal correction to Gibbs Free Energy 0.351334 Eh
Sum of electronic and zero-point Energies -1414.279084 Eh
Sum of electronic and thermal Energies -1414.249368 Eh
Sum of electronic and thermal Enthalpies -1414.248424 Eh
Sum of electronic and thermal Free Energies -1414.338706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0437 -3.8263 3.2834 11.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1649 -159.4269 -166.6326 23.4596 8.5999 -7.8320

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