GENERAL INFO

Title: /FormicAcid Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28343
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: -670.398183601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4087 -5.6726 -0.3407 6.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3627 -79.9625 -80.0988 -1.9133 -4.8755 -4.2038

JOB |

Energies

Energy Value Units
SCF Done: -670.398183601 Eh
Zero-point correction 0.241399 Eh
Thermal correction to Energy 0.256291 Eh
Thermal correction to Enthalpy 0.257236 Eh
Thermal correction to Gibbs Free Energy 0.198434 Eh
Sum of electronic and zero-point Energies -670.156784 Eh
Sum of electronic and thermal Energies -670.141892 Eh
Sum of electronic and thermal Enthalpies -670.140948 Eh
Sum of electronic and thermal Free Energies -670.199750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4087 -5.6726 -0.3407 6.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3627 -79.9625 -80.0988 -1.9133 -4.8755 -4.2038

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