GENERAL INFO

Title: /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC3/Guess/TZDP/After After
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8016
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 7 H 14 O 7
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -801.632238279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0205 -4.0506 4.4503 14.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3437 -159.8938 -60.9853 -130.7833 -35.9441 27.0668

JOB |

Energies

Energy Value Units
SCF Done: -801.632238279 Eh
Zero-point correction 0.225212 Eh
Thermal correction to Energy 0.241115 Eh
Thermal correction to Enthalpy 0.242059 Eh
Thermal correction to Gibbs Free Energy 0.181069 Eh
Sum of electronic and zero-point Energies -801.407026 Eh
Sum of electronic and thermal Energies -801.391124 Eh
Sum of electronic and thermal Enthalpies -801.390179 Eh
Sum of electronic and thermal Free Energies -801.451170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0205 -4.0506 4.4503 14.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3437 -159.8938 -60.9853 -130.7833 -35.9441 27.0668

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