GENERAL INFO
| Title: | /Profile_2 TS_H |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193978 |
| Program: | ADF 2017 |
| Author: | Bandeira, Nuno |
| Formula: | C49H75N5O5U |
| 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 | -571.6456 | eV |
| Kinetic Energy | -41.5771 | eV |
| Coulomb (Steric+OrbInt) Energy | 293.6835 | eV |
| XC Energy | -534.7499 | eV |
| Dispersion Energy | -14.1740 | eV |
| Total Bonding Energy | -868.4630 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000048051 |
| Orthogonalized Fragments: | 0.00191538708000 |
| SCF: | 0.00680179469201 |
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 |
|---|---|---|---|---|---|
| -6.29150851 | -10.54315426 | 13.38437014 | -2.21447835 | -1.94002100 | 8.50598686 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 30.945944 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.732 | 39.875 | 248.616 | 335.222 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 751.984 | 753.761 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 248.561 | 254.523 | |
| G (kJ.mol-1 // kcal.mol-1) | -81055.9 // -19372.8 |
Timing
| Factor | |
|---|---|
| Cpu | 37393.36 |
| System | 349.75 |
| Elapsed | 38185.66 |
Report data
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