GENERAL INFO

Title: fragSR2OHeq_MP2_6-31plGdp_PCM_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199209
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: -799.088186984 Eh
Zero-point correction 0.241186 Eh
Thermal correction to Energy 0.254892 Eh
Thermal correction to Enthalpy 0.255836 Eh
Thermal correction to Gibbs Free Energy 0.200722 Eh
Sum of electronic and zero-point Energies -801.260160 Eh
Sum of electronic and thermal Energies -801.246454 Eh
Sum of electronic and thermal Enthalpies -801.245510 Eh
Sum of electronic and thermal Free Energies -801.300624 Eh

alpha-alpha T2 = 0.1025842214e+00 E2 = -0.3155697451e+00
alpha-beta T2 = 0.5598539693e+00 E2 = -0.1782019035e+01
beta-beta T2 = 0.1025842214e+00 E2 = -0.3155697451e+00
ANorm 0.1878841352e+01
E2 -0.2413158525e+01
EUMP2 -0.80150134550922e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0875 -1.5994 -4.9204 5.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6207 -128.4584 -137.7144 -13.6111 -61.7601 -22.6153

Report data Creative Commons License
This HTML file Creative Commons License