GENERAL INFO

Title: /Pyridine Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28231
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 Pyridine
Eps= 12.978000
Eps(inf)= 2.278590

JOB |

Energies

Energy Value Units
SCF Done: -670.537239137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1022 -4.2046 0.4012 5.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7661 -84.1425 -85.2359 -3.6292 0.4340 1.3500

JOB |

Energies

Energy Value Units
SCF Done: -670.537239137 Eh
Zero-point correction 0.242763 Eh
Thermal correction to Energy 0.257511 Eh
Thermal correction to Enthalpy 0.258455 Eh
Thermal correction to Gibbs Free Energy 0.198486 Eh
Sum of electronic and zero-point Energies -670.294476 Eh
Sum of electronic and thermal Energies -670.279728 Eh
Sum of electronic and thermal Enthalpies -670.278784 Eh
Sum of electronic and thermal Free Energies -670.338753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1022 -4.2046 0.4012 5.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7661 -84.1425 -85.2359 -3.6292 0.4340 1.3500

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