GENERAL INFO

Title: /Scaling_factors NH3_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308376
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: H3N
Calculation type: Geometry optimization Minimum
Method(s): RM06
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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -56.5414207531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.5966 1.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2687 -6.2687 -9.4277 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -56.5414207531 Eh
Zero-point correction 0.034300 Eh
Thermal correction to Energy 0.037173 Eh
Thermal correction to Enthalpy 0.038118 Eh
Thermal correction to Gibbs Free Energy 0.016275 Eh
Sum of electronic and zero-point Energies -56.507121 Eh
Sum of electronic and thermal Energies -56.504247 Eh
Sum of electronic and thermal Enthalpies -56.503303 Eh
Sum of electronic and thermal Free Energies -56.525146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.5966 1.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2687 -6.2687 -9.4277 -0.0000 0.0000 0.0000

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