GENERAL INFO

Title: /B12X11NH3/_HCN__0_ HCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321408
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CHN
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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: -93.4440897607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.0796 3.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0578 -12.0578 -10.4610 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -93.4440897607 Eh
Zero-point correction 0.015623 Eh
Thermal correction to Energy 0.018478 Eh
Thermal correction to Enthalpy 0.019423 Eh
Thermal correction to Gibbs Free Energy -0.003877 Eh
Sum of electronic and zero-point Energies -93.428467 Eh
Sum of electronic and thermal Energies -93.425611 Eh
Sum of electronic and thermal Enthalpies -93.424667 Eh
Sum of electronic and thermal Free Energies -93.447967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.0796 3.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0578 -12.0578 -10.4610 0.0000 0.0000 0.0000

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