GENERAL INFO

Title: AcCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319774
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C2H3N
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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 C3V NOp 6

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

JOB |

Energies

Energy Value Units
SCF Done: -132.647080965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -4.9972 4.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0624 -17.0624 -20.8338 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -132.647080965 Eh
Zero-point correction 0.045029 Eh
Thermal correction to Energy 0.048605 Eh
Thermal correction to Enthalpy 0.049549 Eh
Thermal correction to Gibbs Free Energy 0.022086 Eh
Sum of electronic and zero-point Energies -132.602052 Eh
Sum of electronic and thermal Energies -132.598476 Eh
Sum of electronic and thermal Enthalpies -132.597532 Eh
Sum of electronic and thermal Free Energies -132.624995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -4.9972 4.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0624 -17.0624 -20.8338 -0.0000 0.0000 -0.0000

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