GENERAL INFO

Title: /Fragments NH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198002
Program: Gaussian 16 ES64L-G16RevC.01
Author: Haack, Alexander
Formula: H3N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD
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: -56.5827226866 Eh

JOB |

Energies

Energy Value Units
SCF Done: -56.5827226866 Eh
Zero-point correction 0.034255 Eh
Thermal correction to Energy 0.037128 Eh
Thermal correction to Enthalpy 0.038072 Eh
Thermal correction to Gibbs Free Energy 0.016223 Eh
Sum of electronic and zero-point Energies -56.548468 Eh
Sum of electronic and thermal Energies -56.545594 Eh
Sum of electronic and thermal Enthalpies -56.544650 Eh
Sum of electronic and thermal Free Energies -56.566500 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -56.2142352053 Eh

alpha-alpha T2 = 0.6907360537e-02 E2 = -0.2308290499e-01
alpha-beta T2 = 0.4525296826e-01 E2 = -0.1550958980e+00
beta-beta T2 = 0.6907360537e-02 E2 = -0.2308290499e-01
ANorm 0.1029110144e+01
E2 -0.2012617080e+00
EUMP2 -0.56415496913325e+02
Energy Value Units
HF -56.2142352 Eh
MP2 -56.4154969 Eh
MP3 -56.4263652 Eh
MP4D -56.4306208 Eh
MP4DQ -56.4278681 Eh
MP4SDQ -56.4291199 Eh
CCSD -56.4292756 Eh
CCSD(T) -56.4346743 Eh

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