GENERAL INFO

Title: NCs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478852
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C2H2CsN
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: 0 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: -152.341210273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9275 1.8395 -0.7214 18.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
214.2445 -35.3288 -40.5403 -18.8992 6.1876 0.9265

JOB |

Energies

Energy Value Units
SCF Done: -152.341210273 Eh
Zero-point correction 0.030682 Eh
Thermal correction to Energy 0.037103 Eh
Thermal correction to Enthalpy 0.038048 Eh
Thermal correction to Gibbs Free Energy -0.001973 Eh
Sum of electronic and zero-point Energies -152.310528 Eh
Sum of electronic and thermal Energies -152.304107 Eh
Sum of electronic and thermal Enthalpies -152.303163 Eh
Sum of electronic and thermal Free Energies -152.343184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9275 1.8395 -0.7214 18.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
214.2445 -35.3288 -40.5403 -18.8992 6.1876 0.9265

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