GENERAL INFO

Title: fragSR2OHax_MP2_6-31plGdp_PCM_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199210
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: -799.090314983 Eh
Zero-point correction 0.241256 Eh
Thermal correction to Energy 0.255835 Eh
Thermal correction to Enthalpy 0.256779 Eh
Thermal correction to Gibbs Free Energy 0.199410 Eh
Sum of electronic and zero-point Energies -801.259279 Eh
Sum of electronic and thermal Energies -801.244700 Eh
Sum of electronic and thermal Enthalpies -801.243756 Eh
Sum of electronic and thermal Free Energies -801.301126 Eh

alpha-alpha T2 = 0.1021885736e+00 E2 = -0.3148775454e+00
alpha-beta T2 = 0.5588396822e+00 E2 = -0.1780465378e+01
beta-beta T2 = 0.1021885736e+00 E2 = -0.3148775454e+00
ANorm 0.1877880097e+01
E2 -0.2410220469e+01
EUMP2 -0.80150053545193e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4830 -1.0184 -0.6712 12.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
264.9502 -103.4833 -118.1662 38.6564 41.6271 4.6985

Report data Creative Commons License
This HTML file Creative Commons License