GENERAL INFO

Title: frq_ic_0_1_2219975_out
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5027
Program: ADF 2019
Author: Swart, Marcel
Formula: C14H32N4
Calculation type: Single point (Solvation)
Method(s): DFT ( 4. 2. 1 )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000 Å
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-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -193.4064 eV
Kinetic Energy 263.9563 eV
Coulomb (Steric+OrbInt) Energy -91.3648 eV
XC Energy -244.0008 eV
Solvation 0.0377 eV
Dispersion Energy -3.0959 eV
Total Bonding Energy -267.8740 eV

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 1.84435436
quad-xy -0.74645441
quad-xz 0.09000587
quad-yy -3.84734731
quad-yz -1.31212922
quad-zz 2.00299294

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 12.296529 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.523 33.262 67.648 143.432
Internal Energy (kcal.mol-1): 0.889 0.889 294.461 296.238
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 74.333 80.295
G (kJ.mol-1 // kcal.mol-1) -24782.9 // -5923.3

Timing

Factor
Cpu 10395.11
System 146.05
Elapsed 10632.12


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