GENERAL INFO

Title: /NitroMethane Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28267
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 NitroMethane
Eps= 36.562000
Eps(inf)= 1.909095

JOB |

Energies

Energy Value Units
SCF Done: -670.502903701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9775 -3.0633 -0.8080 3.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6210 -88.3680 -75.8464 -7.2765 3.2609 -1.3891

JOB |

Energies

Energy Value Units
SCF Done: -670.502903701 Eh
Zero-point correction 0.244034 Eh
Thermal correction to Energy 0.258164 Eh
Thermal correction to Enthalpy 0.259108 Eh
Thermal correction to Gibbs Free Energy 0.202396 Eh
Sum of electronic and zero-point Energies -670.258870 Eh
Sum of electronic and thermal Energies -670.244739 Eh
Sum of electronic and thermal Enthalpies -670.243795 Eh
Sum of electronic and thermal Free Energies -670.300508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9775 -3.0633 -0.8081 3.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6210 -88.3681 -75.8464 -7.2765 3.2609 -1.3891

Report data Creative Commons License
This HTML file Creative Commons License