GENERAL INFO

Title: /Formamide Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28347
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 Formamide
Eps= 108.940000
Eps(inf)= 2.094388

JOB |

Energies

Energy Value Units
SCF Done: -670.495534007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4836 -3.9143 -0.8751 4.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7216 -89.4367 -74.7420 -7.9994 3.2454 -0.3343

JOB |

Energies

Energy Value Units
SCF Done: -670.495534007 Eh
Zero-point correction 0.243615 Eh
Thermal correction to Energy 0.257832 Eh
Thermal correction to Enthalpy 0.258776 Eh
Thermal correction to Gibbs Free Energy 0.201758 Eh
Sum of electronic and zero-point Energies -670.251919 Eh
Sum of electronic and thermal Energies -670.237702 Eh
Sum of electronic and thermal Enthalpies -670.236758 Eh
Sum of electronic and thermal Free Energies -670.293776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4836 -3.9143 -0.8751 4.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7216 -89.4367 -74.7420 -7.9994 3.2454 -0.3343

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