GENERAL INFO

Title: /Formamide Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28351
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: -670.526100616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4570 -5.0668 1.2595 6.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2992 -84.6060 -85.0950 -4.3415 1.1429 4.5079

JOB |

Energies

Energy Value Units
SCF Done: -670.526100616 Eh
Zero-point correction 0.241666 Eh
Thermal correction to Energy 0.256392 Eh
Thermal correction to Enthalpy 0.257336 Eh
Thermal correction to Gibbs Free Energy 0.197581 Eh
Sum of electronic and zero-point Energies -670.284435 Eh
Sum of electronic and thermal Energies -670.269708 Eh
Sum of electronic and thermal Enthalpies -670.268764 Eh
Sum of electronic and thermal Free Energies -670.328519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4570 -5.0668 1.2595 6.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2992 -84.6060 -85.0949 -4.3415 1.1429 4.5079

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