GENERAL INFO

Title: NCCH2-m06l
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C2H2N
Calculation type: Geometry optimization Minimum
Method(s): UM06L - Grimme-D3
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: -132.087228821 Eh

Spin

S^2

S**2 before annihilation = 0.7645

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9087 0.7517 0.0297 4.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9906 -17.5990 -15.8943 -3.0983 -0.0561 -0.0709

JOB |

Energies

Energy Value Units
SCF Done: -132.087228821 Eh
Zero-point correction 0.031086 Eh
Thermal correction to Energy 0.034705 Eh
Thermal correction to Enthalpy 0.035649 Eh
Thermal correction to Gibbs Free Energy 0.006830 Eh
Sum of electronic and zero-point Energies -132.056143 Eh
Sum of electronic and thermal Energies -132.052524 Eh
Sum of electronic and thermal Enthalpies -132.051580 Eh
Sum of electronic and thermal Free Energies -132.080399 Eh

Spin

S^2

S**2 before annihilation = 0.7645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9087 0.7517 0.0297 4.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9906 -17.5990 -15.8943 -3.0983 -0.0561 -0.0709

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