GENERAL INFO

Title: fragSS2OHax_MP2_6-31plGdp_PCM_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199208
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: -799.083523658 Eh
Zero-point correction 0.241103 Eh
Thermal correction to Energy 0.254807 Eh
Thermal correction to Enthalpy 0.255751 Eh
Thermal correction to Gibbs Free Energy 0.200552 Eh
Sum of electronic and zero-point Energies -801.255349 Eh
Sum of electronic and thermal Energies -801.241645 Eh
Sum of electronic and thermal Enthalpies -801.240701 Eh
Sum of electronic and thermal Free Energies -801.295900 Eh

alpha-alpha T2 = 0.1024574072e+00 E2 = -0.3153262388e+00
alpha-beta T2 = 0.5602246579e+00 E2 = -0.1782276178e+01
beta-beta T2 = 0.1024574072e+00 E2 = -0.3153262388e+00
ANorm 0.1878903655e+01
E2 -0.2412928656e+01
EUMP2 -0.80149645231355e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5839 -2.0431 -2.6271 8.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
119.8555 -104.9862 -137.3886 11.8559 -21.6029 -16.3375

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