GENERAL INFO

Title: /NH3 NH3_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328065
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: H3N
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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -56.5496307900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.6880 1.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2173 -6.2173 -9.2831 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -56.5496307900 Eh
Zero-point correction 0.034527 Eh
Thermal correction to Energy 0.037397 Eh
Thermal correction to Enthalpy 0.038341 Eh
Thermal correction to Gibbs Free Energy 0.016502 Eh
Sum of electronic and zero-point Energies -56.515104 Eh
Sum of electronic and thermal Energies -56.512234 Eh
Sum of electronic and thermal Enthalpies -56.511289 Eh
Sum of electronic and thermal Free Energies -56.533129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.6880 1.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2173 -6.2173 -9.2831 0.0000 0.0000 0.0000

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