GENERAL INFO

Title: Ammonia
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479119
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
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

JOB |

Energies

Energy Value Units
SCF Done: -56.5458496154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7348 -0.0000 -0.0001 1.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9276 -6.2550 -6.2550 -1.0140 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -56.5458496154 Eh
Zero-point correction 0.034601 Eh
Thermal correction to Energy 0.037473 Eh
Thermal correction to Enthalpy 0.038417 Eh
Thermal correction to Gibbs Free Energy 0.015536 Eh
Sum of electronic and zero-point Energies -56.511249 Eh
Sum of electronic and thermal Energies -56.508377 Eh
Sum of electronic and thermal Enthalpies -56.507433 Eh
Sum of electronic and thermal Free Energies -56.530313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7348 -0.0000 -0.0001 1.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9276 -6.2550 -6.2550 -1.0140 0.0002 0.0002

Report data Creative Commons License
This HTML file Creative Commons License