GENERAL INFO

Title: 000156995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1338.20556333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8238 7.0623 -2.0035 10.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4406 -168.7808 -164.6270 8.2495 5.7017 -0.3426

JOB |

Energies

Energy Value Units
SCF Done: -1338.20557721 Eh
Zero-point correction 0.385606 Eh
Thermal correction to Energy 0.413340 Eh
Thermal correction to Enthalpy 0.414284 Eh
Thermal correction to Gibbs Free Energy 0.324952 Eh
Sum of electronic and zero-point Energies -1337.819972 Eh
Sum of electronic and thermal Energies -1337.792237 Eh
Sum of electronic and thermal Enthalpies -1337.791293 Eh
Sum of electronic and thermal Free Energies -1337.880626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5887 -7.1798 2.3439 10.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5682 -171.5387 -164.9370 -8.8093 -5.1661 1.0270

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