GENERAL INFO

Title: /Scaling_factors HCN_(opt-freq)_-_M06-2X_3-21G_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308335
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CHN
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -92.8633253745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.8310 2.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.4625 -11.4625 -10.0364 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.8633253745 Eh
Zero-point correction 0.017324 Eh
Thermal correction to Energy 0.019784 Eh
Thermal correction to Enthalpy 0.020728 Eh
Thermal correction to Gibbs Free Energy -0.002024 Eh
Sum of electronic and zero-point Energies -92.846001 Eh
Sum of electronic and thermal Energies -92.843542 Eh
Sum of electronic and thermal Enthalpies -92.842598 Eh
Sum of electronic and thermal Free Energies -92.865349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.8310 2.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.4625 -11.4625 -10.0364 0.0000 0.0000 0.0000

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