GENERAL INFO

Title: /sm ACN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236883
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C2H3N
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -132.469959393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7418 -0.0006 -0.0001 3.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4251 -17.3645 -17.3672 -0.0008 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -132.469959393 Eh
Zero-point correction 0.045456 Eh
Thermal correction to Energy 0.050013 Eh
Thermal correction to Enthalpy 0.051131 Eh
Thermal correction to Gibbs Free Energy 0.016094 Eh
Sum of electronic and zero-point Energies -132.424503 Eh
Sum of electronic and thermal Energies -132.419946 Eh
Sum of electronic and thermal Enthalpies -132.418828 Eh
Sum of electronic and thermal Free Energies -132.453865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7418 -0.0006 -0.0001 3.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4251 -17.3645 -17.3672 -0.0008 0.0000 0.0001

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