GENERAL INFO

Title: /FormicAcid Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28341
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 FormicAcid
Eps= 51.100000
Eps(inf)= 1.880738

JOB |

Energies

Energy Value Units
SCF Done: -670.526932312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4076 -5.1320 0.6844 6.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6267 -84.7830 -84.9153 -4.4096 0.8498 2.7749

JOB |

Energies

Energy Value Units
SCF Done: -670.526932312 Eh
Zero-point correction 0.241953 Eh
Thermal correction to Energy 0.256632 Eh
Thermal correction to Enthalpy 0.257576 Eh
Thermal correction to Gibbs Free Energy 0.198189 Eh
Sum of electronic and zero-point Energies -670.284980 Eh
Sum of electronic and thermal Energies -670.270301 Eh
Sum of electronic and thermal Enthalpies -670.269356 Eh
Sum of electronic and thermal Free Energies -670.328743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4076 -5.1320 0.6844 6.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6267 -84.7830 -84.9153 -4.4096 0.8498 2.7749

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