GENERAL INFO

Title: NCCH3-OPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C2H3N
Calculation type: Geometry optimization Minimum
Method(s): ROPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -132.709181451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2460 -0.0006 0.0002 5.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.8206 -17.4535 -17.4527 -1.5855 0.0053 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -132.709181451 Eh
Zero-point correction 0.044667 Eh
Thermal correction to Energy 0.048266 Eh
Thermal correction to Enthalpy 0.049210 Eh
Thermal correction to Gibbs Free Energy 0.020653 Eh
Sum of electronic and zero-point Energies -132.664514 Eh
Sum of electronic and thermal Energies -132.660916 Eh
Sum of electronic and thermal Enthalpies -132.659971 Eh
Sum of electronic and thermal Free Energies -132.688529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2460 -0.0006 0.0002 5.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.8206 -17.4534 -17.4527 -1.5855 0.0053 0.0007

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