GENERAL INFO

Title: fragRR2OHeq_MP2_6-31plGdp_PCM_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199205
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: -799.084813340 Eh
Zero-point correction 0.241326 Eh
Thermal correction to Energy 0.254828 Eh
Thermal correction to Enthalpy 0.255772 Eh
Thermal correction to Gibbs Free Energy 0.201958 Eh
Sum of electronic and zero-point Energies -801.257423 Eh
Sum of electronic and thermal Energies -801.243922 Eh
Sum of electronic and thermal Enthalpies -801.242977 Eh
Sum of electronic and thermal Free Energies -801.296791 Eh

alpha-alpha T2 = 0.1025657759e+00 E2 = -0.3156945664e+00
alpha-beta T2 = 0.5597932338e+00 E2 = -0.1782546615e+01
beta-beta T2 = 0.1025657759e+00 E2 = -0.3156945664e+00
ANorm 0.1878789390e+01
E2 -0.2413935748e+01
EUMP2 -0.80149874908765e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0802 2.6005 -0.1206 3.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0459 -85.5959 -112.4533 63.7387 12.0958 15.7509

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