GENERAL INFO
| Title: | /Profile_1 TS_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193985 |
| Program: | ADF 2017 |
| Author: | Bandeira, Nuno |
| Formula: | C55H80N6O4U |
| Calculation type: | Transition state (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 |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -634.2927 | eV |
| Kinetic Energy | -28.5226 | eV |
| Coulomb (Steric+OrbInt) Energy | 322.8199 | eV |
| XC Energy | -589.0092 | eV |
| Dispersion Energy | -16.0779 | eV |
| Total Bonding Energy | -945.0824 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000048560 |
| Orthogonalized Fragments: | 0.00201521213797 |
| SCF: | 0.00729127552780 |
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 |
|---|---|---|---|---|---|
| -3.17321441 | -7.61700519 | 12.02870822 | -1.03692438 | -2.29542473 | 4.21013879 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 33.373153 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.937 | 40.094 | 272.739 | 359.771 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 811.592 | 813.369 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 271.754 | 277.716 | |
| G (kJ.mol-1 // kcal.mol-1) | -88229.8 // -21087.4 |
Timing
| Factor | |
|---|---|
| Cpu | 27833.00 |
| System | 1355.68 |
| Elapsed | 29284.19 |
Report data
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