GENERAL INFO

Title: /HFIP_FES/propyne propyne_opt+freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302095
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C3H4
Calculation type: Geometry optimization Minimum
Method(s): RMN15
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
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -116.501167506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3639 -0.5147 -0.8944 1.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8750 -18.9862 -17.3375 0.3452 0.5589 1.5356

JOB |

Energies

Energy Value Units
SCF Done: -116.501167506 Eh
Zero-point correction 0.055868 Eh
Thermal correction to Energy 0.059755 Eh
Thermal correction to Enthalpy 0.060699 Eh
Thermal correction to Gibbs Free Energy 0.031710 Eh
Sum of electronic and zero-point Energies -116.445300 Eh
Sum of electronic and thermal Energies -116.441413 Eh
Sum of electronic and thermal Enthalpies -116.440469 Eh
Sum of electronic and thermal Free Energies -116.469458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3639 -0.5147 -0.8944 1.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8750 -18.9862 -17.3375 0.3452 0.5589 1.5356

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