GENERAL INFO

Title: fragRS2OHeq_MP2_6-31plGdp_PCM_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199203
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: -799.079706899 Eh
Zero-point correction 0.241174 Eh
Thermal correction to Energy 0.254895 Eh
Thermal correction to Enthalpy 0.255839 Eh
Thermal correction to Gibbs Free Energy 0.200149 Eh
Sum of electronic and zero-point Energies -801.252187 Eh
Sum of electronic and thermal Energies -801.238466 Eh
Sum of electronic and thermal Enthalpies -801.237522 Eh
Sum of electronic and thermal Free Energies -801.293212 Eh

alpha-alpha T2 = 0.1026041780e+00 E2 = -0.3154414880e+00
alpha-beta T2 = 0.5608610453e+00 E2 = -0.1782770930e+01
beta-beta T2 = 0.1026041780e+00 E2 = -0.3154414880e+00
ANorm 0.1879398521e+01
E2 -0.2413653906e+01
EUMP2 -0.80149336080549e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9913 -0.1095 -3.7678 4.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2196 -98.3172 -159.8562 8.9895 -72.1147 -23.1223

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