GENERAL INFO

Title: /Water Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -670.498660103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4469 -4.0465 -0.9135 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2791 -89.6745 -74.6232 -7.7035 3.1238 -0.1033

JOB |

Energies

Energy Value Units
SCF Done: -670.498660103 Eh
Zero-point correction 0.243730 Eh
Thermal correction to Energy 0.257866 Eh
Thermal correction to Enthalpy 0.258811 Eh
Thermal correction to Gibbs Free Energy 0.202258 Eh
Sum of electronic and zero-point Energies -670.254930 Eh
Sum of electronic and thermal Energies -670.240794 Eh
Sum of electronic and thermal Enthalpies -670.239850 Eh
Sum of electronic and thermal Free Energies -670.296402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4469 -4.0465 -0.9135 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2791 -89.6745 -74.6232 -7.7035 3.1238 -0.1033

Report data Creative Commons License
This HTML file Creative Commons License