GENERAL INFO

Title: fragSS2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199215
Program: Gaussian 09 ES64L-G09RevD.01
Author: Van der Kamp, Marc
Formula: C 11 H 14 O 5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -803.787632625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7495 -0.0111 1.8247 2.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7759 -112.9772 -94.9479 16.5290 43.3869 15.9199

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Energies

Energy Value Units
SCF Done: -803.787632625 Eh
Zero-point correction 0.237315 Eh
Thermal correction to Energy 0.253779 Eh
Thermal correction to Enthalpy 0.254723 Eh
Thermal correction to Gibbs Free Energy 0.192617 Eh
Sum of electronic and zero-point Energies -803.550317 Eh
Sum of electronic and thermal Energies -803.533854 Eh
Sum of electronic and thermal Enthalpies -803.532910 Eh
Sum of electronic and thermal Free Energies -803.595016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7495 -0.0111 1.8247 2.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7760 -112.9772 -94.9479 16.5290 43.3868 15.9200

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