GENERAL INFO

Title: fragSS2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199216
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: -803.784472117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0995 -2.0374 -2.5262 7.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
107.2729 -104.4654 -133.9009 9.3757 -20.5417 -15.8988

JOB |

Energies

Energy Value Units
SCF Done: -803.784472117 Eh
Zero-point correction 0.237332 Eh
Thermal correction to Energy 0.253835 Eh
Thermal correction to Enthalpy 0.254779 Eh
Thermal correction to Gibbs Free Energy 0.192444 Eh
Sum of electronic and zero-point Energies -803.547140 Eh
Sum of electronic and thermal Energies -803.530638 Eh
Sum of electronic and thermal Enthalpies -803.529693 Eh
Sum of electronic and thermal Free Energies -803.592028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0995 -2.0374 -2.5262 7.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
107.2729 -104.4654 -133.9009 9.3757 -20.5417 -15.8988

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