GENERAL INFO
Title:
picarbutrazox_E_CONF470_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275970
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C20H23N7O3
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1385.30370129
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.7889
-0.3269
-6.2648
9.2436
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.6587
-142.9682
-194.9501
-14.6365
-33.5973
4.1728
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1385.30370129
Eh
Zero-point correction
0.421268
Eh
Thermal correction to Energy
0.449302
Eh
Thermal correction to Enthalpy
0.450246
Eh
Thermal correction to Gibbs Free Energy
0.358368
Eh
Sum of electronic and zero-point Energies
-1384.882434
Eh
Sum of electronic and thermal Energies
-1384.854399
Eh
Sum of electronic and thermal Enthalpies
-1384.853455
Eh
Sum of electronic and thermal Free Energies
-1384.945333
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.0785
13.7037
16.4664
35.9784
38.3671
52.7164
54.8256
67.5156
71.8508
82.2465
99.3120
99.9264
103.4541
137.7700
161.9638
200.2278
209.4771
212.2178
219.0471
223.4059
233.6520
248.3794
256.0997
273.3348
279.7504
288.7234
316.5023
339.7250
356.2362
359.7700
387.2048
409.9465
413.4578
429.2110
443.9361
444.7960
460.2923
464.2683
471.0127
489.0381
567.0106
575.9858
602.7910
620.5972
628.2996
657.4592
679.8071
702.3808
708.1532
723.1472
731.9908
750.2548
759.5462
766.8782
772.8859
783.6191
794.1788
804.2844
823.9240
863.7161
882.9359
890.7761
910.2468
934.1876
936.0513
949.6330
954.2201
978.1600
984.0108
1002.2435
1003.3249
1008.3631
1013.1221
1014.6518
1018.5809
1020.1283
1044.6632
1053.2593
1055.2594
1059.3450
1068.3424
1092.0259
1112.2486
1115.8074
1133.9492
1152.8806
1155.7237
1182.1183
1182.4460
1209.7489
1212.7929
1228.9483
1243.2941
1246.9129
1264.6765
1277.2452
1280.0176
1293.4138
1303.0573
1320.0924
1326.4120
1341.5622
1365.6775
1396.8999
1397.9000
1401.9308
1418.7676
1429.8449
1435.6662
1460.2867
1465.7132
1469.4435
1473.2346
1474.7728
1475.8277
1477.1982
1478.4448
1479.8216
1480.4662
1485.6642
1501.4418
1522.9571
1538.9068
1558.4752
1612.3502
1613.1697
1632.0640
1637.1772
1649.2692
1687.9307
3035.4317
3039.3094
3045.0795
3070.1269
3087.1817
3103.8851
3105.0188
3108.1903
3115.6479
3126.5365
3133.0148
3136.2527
3172.6406
3174.6660
3180.1150
3184.7145
3185.7121
3188.0491
3196.8421
3203.7107
3211.6333
3251.9300
3588.5035
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.7889
-0.3269
-6.2648
9.2436
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.6588
-142.9682
-194.9501
-14.6365
-33.5973
4.1728
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1385.30370129
Eh
Energy
Value
Units
HF
-1385.3037013
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.7889
-0.3269
-6.2648
9.2436
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.6588
-142.9682
-194.9501
-14.6365
-33.5973
4.1728
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1385.30370129
Eh
Energy
Value
Units
HF
-1385.3037013
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.7889
-0.3269
-6.2648
9.2436
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.6588
-142.9682
-194.9501
-14.6365
-33.5973
4.1728
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1385.39849174
Eh
Energy
Value
Units
HF
-1385.3984917
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.6516
-0.1795
-6.2936
9.1589
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.1680
-143.3348
-193.9980
-14.5044
-32.8040
3.9062
Report data
This HTML file