GENERAL INFO

Title: Me-NH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33656
Program: ADF 2017
Author: Mateo, Ana
Formula: CH5N
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge:

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000 Å
Minimum Radius for new sphere (RMINSOLV) 0.50000 Å
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 37.50000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -19.2721 eV
Kinetic Energy 31.6697 eV
Coulomb (Steric+OrbInt) Energy -16.5099 eV
XC Energy -30.9825 eV
Solvation -0.1922 eV
Dispersion Energy -0.0699 eV
Total Bonding Energy -35.3568 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000267
Orthogonalized Fragments: 0.00000684602811
SCF: 0.00003412460321

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
1.25934668 -0.15311233 2.00662622 1.64406573 0.38941652 -2.90341241

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.671130 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 36.231 19.424 2.079 57.734
Internal Energy (kcal.mol-1): 0.889 0.889 38.950 40.727
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 3.881 9.842
G (kJ.mol-1 // kcal.mol-1) -3310.6 // -791.2


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