GENERAL INFO

Title: /Scaling_factors NH3_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308391
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: H3N
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -56.5130479112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -1.5983 1.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2960 -6.2960 -9.4832 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -56.5130479112 Eh
Zero-point correction 0.034644 Eh
Thermal correction to Energy 0.037512 Eh
Thermal correction to Enthalpy 0.038456 Eh
Thermal correction to Gibbs Free Energy 0.016621 Eh
Sum of electronic and zero-point Energies -56.478404 Eh
Sum of electronic and thermal Energies -56.475536 Eh
Sum of electronic and thermal Enthalpies -56.474592 Eh
Sum of electronic and thermal Free Energies -56.496427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.5983 1.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2960 -6.2960 -9.4832 -0.0000 0.0000 0.0000

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