Title: Uoxo_complex
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193975
Program: ADF 2017
Author: Bandeira, Nuno
Formula: C48H75N5O3U
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( PBEc revPBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -550.7108 eV
Kinetic Energy -56.7666 eV
Coulomb (Steric+OrbInt) Energy 288.5923 eV
XC Energy -514.8080 eV
Dispersion Energy -13.9618 eV
Total Bonding Energy -847.6549 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000045302
Orthogonalized Fragments: 0.00175933726000
SCF: 0.00662423445348

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
-9.25716114 -6.66288165 4.23913201 -2.54880681 2.49133760 11.80596795

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 30.642352 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.604 39.652 228.642 314.899
Internal Energy (kcal.mol-1): 0.889 0.889 742.798 744.575
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 238.834 244.795
G (kJ.mol-1 // kcal.mol-1) -79061.3 // -18896.1

Timing

Factor
Cpu 20028.60
System 169.50
Elapsed 20250.11


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