GENERAL INFO

Title: NCCH2-OPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C2H2N
Calculation type: Geometry optimization Minimum
Method(s): UOPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -132.045253953 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7258 0.7236 0.0282 4.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.3690 -17.8410 -16.0221 -3.0510 -0.0527 -0.0614

JOB |

Energies

Energy Value Units
SCF Done: -132.045253953 Eh
Zero-point correction 0.030779 Eh
Thermal correction to Energy 0.034407 Eh
Thermal correction to Enthalpy 0.035351 Eh
Thermal correction to Gibbs Free Energy 0.006500 Eh
Sum of electronic and zero-point Energies -132.014475 Eh
Sum of electronic and thermal Energies -132.010847 Eh
Sum of electronic and thermal Enthalpies -132.009903 Eh
Sum of electronic and thermal Free Energies -132.038754 Eh

Spin

S^2

S**2 before annihilation = 0.7616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7258 0.7236 0.0282 4.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.3690 -17.8410 -16.0221 -3.0510 -0.0527 -0.0614

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