GENERAL INFO

Title: fragRS2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199211
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: -803.782238082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8183 -0.1775 -3.5126 3.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5790 -97.7465 -153.8552 7.5482 -66.6055 -21.4192

JOB |

Energies

Energy Value Units
SCF Done: -803.782238082 Eh
Zero-point correction 0.237691 Eh
Thermal correction to Energy 0.254114 Eh
Thermal correction to Enthalpy 0.255058 Eh
Thermal correction to Gibbs Free Energy 0.192958 Eh
Sum of electronic and zero-point Energies -803.544547 Eh
Sum of electronic and thermal Energies -803.528124 Eh
Sum of electronic and thermal Enthalpies -803.527180 Eh
Sum of electronic and thermal Free Energies -803.589280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8183 -0.1775 -3.5126 3.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5789 -97.7465 -153.8553 7.5482 -66.6056 -21.4192

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