GENERAL INFO

Title: 000146895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 7
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: -1339.40903492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5648 1.8545 3.8132 4.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4297 -167.6249 -163.4630 -4.6855 -10.4478 3.8313

JOB |

Energies

Energy Value Units
SCF Done: -1339.40908207 Eh
Zero-point correction 0.410527 Eh
Thermal correction to Energy 0.437643 Eh
Thermal correction to Enthalpy 0.438588 Eh
Thermal correction to Gibbs Free Energy 0.352901 Eh
Sum of electronic and zero-point Energies -1338.998555 Eh
Sum of electronic and thermal Energies -1338.971439 Eh
Sum of electronic and thermal Enthalpies -1338.970495 Eh
Sum of electronic and thermal Free Energies -1339.056182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3943 -1.9013 -3.8113 4.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5408 -167.7960 -164.4102 4.5323 10.4784 3.3823

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