GENERAL INFO

Title: /Figure4 SSIP-Na
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314637
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C20H40O10Na
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1700.17854713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 0.2723 0.0085 0.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4000 -142.4022 -146.5918 0.0026 -0.5885 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1700.17854713 Eh
Zero-point correction 0.629171 Eh
Thermal correction to Energy 0.662003 Eh
Thermal correction to Enthalpy 0.662948 Eh
Thermal correction to Gibbs Free Energy 0.566796 Eh
Sum of electronic and zero-point Energies -1699.549376 Eh
Sum of electronic and thermal Energies -1699.516544 Eh
Sum of electronic and thermal Enthalpies -1699.515600 Eh
Sum of electronic and thermal Free Energies -1699.611751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 0.2723 0.0085 0.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4000 -142.4022 -146.5918 0.0026 -0.5885 0.0067

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