GENERAL INFO

Title: fragSR2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199218
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: -803.788800875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4592 -1.0830 -0.7062 11.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
236.0499 -103.0738 -115.8379 33.4377 37.0391 3.4812

JOB |

Energies

Energy Value Units
SCF Done: -803.788800875 Eh
Zero-point correction 0.237385 Eh
Thermal correction to Energy 0.253911 Eh
Thermal correction to Enthalpy 0.254855 Eh
Thermal correction to Gibbs Free Energy 0.192941 Eh
Sum of electronic and zero-point Energies -803.551416 Eh
Sum of electronic and thermal Energies -803.534890 Eh
Sum of electronic and thermal Enthalpies -803.533946 Eh
Sum of electronic and thermal Free Energies -803.595860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4592 -1.0830 -0.7062 11.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
236.0499 -103.0738 -115.8379 33.4377 37.0391 3.4812

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