GENERAL INFO

Title: Ammonium
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479120
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: H4N
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -56.8815381508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9184 -2.8079 0.0000 12.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
25.2207 -2.7115 -4.3530 6.9673 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -56.8815381508 Eh
Zero-point correction 0.049701 Eh
Thermal correction to Energy 0.052553 Eh
Thermal correction to Enthalpy 0.053498 Eh
Thermal correction to Gibbs Free Energy 0.030048 Eh
Sum of electronic and zero-point Energies -56.831837 Eh
Sum of electronic and thermal Energies -56.828985 Eh
Sum of electronic and thermal Enthalpies -56.828041 Eh
Sum of electronic and thermal Free Energies -56.851490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9184 -2.8079 0.0000 12.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
25.2207 -2.7115 -4.3530 6.9673 0.0000 -0.0000

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