GENERAL INFO

Title: fragRR2OHax_MP2_6-31plGdp_PCM_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199206
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: -799.090628576 Eh
Zero-point correction 0.241279 Eh
Thermal correction to Energy 0.254991 Eh
Thermal correction to Enthalpy 0.255935 Eh
Thermal correction to Gibbs Free Energy 0.200849 Eh
Sum of electronic and zero-point Energies -801.262426 Eh
Sum of electronic and thermal Energies -801.248714 Eh
Sum of electronic and thermal Enthalpies -801.247770 Eh
Sum of electronic and thermal Free Energies -801.302856 Eh

alpha-alpha T2 = 0.1025649337e+00 E2 = -0.3155220285e+00
alpha-beta T2 = 0.5598223083e+00 E2 = -0.1782032462e+01
beta-beta T2 = 0.1025649337e+00 E2 = -0.3155220285e+00
ANorm 0.1878803968e+01
E2 -0.2413076518e+01
EUMP2 -0.80150370509438e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6553 -4.9562 2.5053 10.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
162.6299 -135.0904 -92.0022 -39.0198 74.7385 -4.5987

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