GENERAL INFO

Title: fragRS2OHax_MP2_6-31plGdp_PCM_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199204
Program: Gaussian 09 ES64L-G09RevD.01
Author: Van der Kamp, Marc
Formula: C 11 H 14 O 5
Calculation type: Single point Structure
Method(s): RMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -799.086542994 Eh
Zero-point correction 0.240818 Eh
Thermal correction to Energy 0.255431 Eh
Thermal correction to Enthalpy 0.256375 Eh
Thermal correction to Gibbs Free Energy 0.199387 Eh
Sum of electronic and zero-point Energies -801.257457 Eh
Sum of electronic and thermal Energies -801.242843 Eh
Sum of electronic and thermal Enthalpies -801.241899 Eh
Sum of electronic and thermal Free Energies -801.298888 Eh

alpha-alpha T2 = 0.1023240514e+00 E2 = -0.3152743332e+00
alpha-beta T2 = 0.5589067335e+00 E2 = -0.1781182866e+01
beta-beta T2 = 0.1023240514e+00 E2 = -0.3152743332e+00
ANorm 0.1878060082e+01
E2 -0.2411731533e+01
EUMP2 -0.80149827452716e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7548 -3.5411 3.2193 12.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
248.5034 -125.4409 -92.8693 3.2219 90.8057 7.1355

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