GENERAL INFO
| Title: | /Profile_1 step_D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193982 |
| Program: | ADF 2017 |
| Author: | Bandeira, Nuno |
| Formula: | C55H80N6O4U |
| 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 |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -632.8553 | eV |
| Kinetic Energy | -24.0967 | eV |
| Coulomb (Steric+OrbInt) Energy | 315.4257 | eV |
| XC Energy | -589.4626 | eV |
| Dispersion Energy | -16.0350 | eV |
| Total Bonding Energy | -947.0239 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000048518 |
| Orthogonalized Fragments: | 0.00199180652618 |
| SCF: | 0.00726477070191 |
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 |
|---|---|---|---|---|---|
| -16.38508023 | -10.39157231 | 10.28338802 | 3.08832864 | 4.80451405 | 13.29675159 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 33.414402 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.937 | 40.179 | 277.624 | 364.740 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 812.976 | 814.753 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 273.587 | 279.549 | |
| G (kJ.mol-1 // kcal.mol-1) | -88417.5 // -21132.3 |
Timing
| Factor | |
|---|---|
| Cpu | 32065.59 |
| System | 4419.78 |
| Elapsed | 36606.39 |
Report data
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