GENERAL INFO

Title: /Formamide Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28353
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: -670.397903651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4344 -5.7521 -0.3686 6.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4884 -79.9959 -80.0569 -1.9581 -4.9001 -4.2616

JOB |

Energies

Energy Value Units
SCF Done: -670.397903651 Eh
Zero-point correction 0.241463 Eh
Thermal correction to Energy 0.256349 Eh
Thermal correction to Enthalpy 0.257293 Eh
Thermal correction to Gibbs Free Energy 0.198489 Eh
Sum of electronic and zero-point Energies -670.156441 Eh
Sum of electronic and thermal Energies -670.141555 Eh
Sum of electronic and thermal Enthalpies -670.140611 Eh
Sum of electronic and thermal Free Energies -670.199415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4345 -5.7521 -0.3686 6.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4885 -79.9959 -80.0569 -1.9581 -4.9001 -4.2616

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