GENERAL INFO

Title: NCCH3-m06l
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C2H3N
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
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: -132.749167509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3483 -0.0030 -0.0008 5.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.7234 -17.3089 -17.3058 -1.6143 0.0053 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -132.749167509 Eh
Zero-point correction 0.045501 Eh
Thermal correction to Energy 0.049058 Eh
Thermal correction to Enthalpy 0.050002 Eh
Thermal correction to Gibbs Free Energy 0.021527 Eh
Sum of electronic and zero-point Energies -132.703666 Eh
Sum of electronic and thermal Energies -132.700110 Eh
Sum of electronic and thermal Enthalpies -132.699165 Eh
Sum of electronic and thermal Free Energies -132.727641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3483 -0.0030 -0.0008 5.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.7234 -17.3089 -17.3058 -1.6143 0.0053 0.0001

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