GENERAL INFO

Title: /Molecules ACN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330729
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C2H3N
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -132.554659660 Eh
Zero-point correction 0.044870 Eh
Thermal correction to Energy 0.048464 Eh
Thermal correction to Enthalpy 0.049408 Eh
Thermal correction to Gibbs Free Energy 0.021906 Eh
Sum of electronic and zero-point Energies -132.509790 Eh
Sum of electronic and thermal Energies -132.506195 Eh
Sum of electronic and thermal Enthalpies -132.505251 Eh
Sum of electronic and thermal Free Energies -132.532754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -3.8372 3.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.2872 -17.2872 -20.4459 -0.0000 0.0000 -0.0000

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