GENERAL INFO

Title: Carbanion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478860
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C2H2N
Calculation type: Geometry optimization Minimum
Method(s): RB3PW91 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -132.188615326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.2503 -0.2802 0.5683 27.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8484 -20.9552 -23.1395 1.0858 -2.3511 1.8822

JOB |

Energies

Energy Value Units
SCF Done: -132.188615326 Eh
Zero-point correction 0.030343 Eh
Thermal correction to Energy 0.034208 Eh
Thermal correction to Enthalpy 0.035152 Eh
Thermal correction to Gibbs Free Energy 0.006478 Eh
Sum of electronic and zero-point Energies -132.158272 Eh
Sum of electronic and thermal Energies -132.154407 Eh
Sum of electronic and thermal Enthalpies -132.153463 Eh
Sum of electronic and thermal Free Energies -132.182138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.2503 -0.2802 0.5683 27.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8484 -20.9552 -23.1395 1.0858 -2.3511 1.8822

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