GENERAL INFO

Title: frq_t-stilbene_0_1_2220299_out
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5016
Program: ADF 2019
Author: Swart, Marcel
Formula: C14H12
Calculation type: Single point (Solvation)
Method(s): DFT ( 4. 2. 1 )
Core Treatment : Frozen Orbital(s)
Symmetry : C(I)
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 -135.9747 eV
Kinetic Energy 159.5556 eV
Coulomb (Steric+OrbInt) Energy -38.2087 eV
XC Energy -147.9844 eV
Solvation -0.1126 eV
Dispersion Energy -0.8577 eV
Total Bonding Energy -163.5825 eV

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 7.95722788
quad-xy -0.01042301
quad-xz 0.00038393
quad-yy 6.86266751
quad-yz 0.00162198
quad-zz -14.81989539

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 5.693091 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.472 31.918 35.370 108.760
Internal Energy (kcal.mol-1): 0.889 0.889 136.714 138.492
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 39.816 45.777
G (kJ.mol-1 // kcal.mol-1) -15337.1 // -3665.6

Timing

Factor
Cpu 846.30
System 33.37
Elapsed 900.69


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