GENERAL INFO

Title: fragSS2OHeq_MP2_6-31plGdp_PCM_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199207
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: -799.087030492 Eh
Zero-point correction 0.241053 Eh
Thermal correction to Energy 0.255727 Eh
Thermal correction to Enthalpy 0.256671 Eh
Thermal correction to Gibbs Free Energy 0.196615 Eh
Sum of electronic and zero-point Energies -801.257898 Eh
Sum of electronic and thermal Energies -801.243224 Eh
Sum of electronic and thermal Enthalpies -801.242280 Eh
Sum of electronic and thermal Free Energies -801.302336 Eh

alpha-alpha T2 = 0.1024056146e+00 E2 = -0.3152486610e+00
alpha-beta T2 = 0.5596043456e+00 E2 = -0.1781423432e+01
beta-beta T2 = 0.1024056146e+00 E2 = -0.3152486610e+00
ANorm 0.1878518339e+01
E2 -0.2411920754e+01
EUMP2 -0.80149895124592e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0743 0.0422 2.0800 2.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0005 -115.2287 -95.2423 19.1500 49.1667 18.0653

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