GENERAL INFO
Title:
/PaperStructures/Adducts Int_N
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23405
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C15H28N2O
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-773.548127632
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5200
-0.1745
1.3484
1.4557
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.2373
-110.6318
-111.2788
4.5763
0.2812
2.4158
JOB
|
Energies
Energy
Value
Units
SCF Done:
-773.548127632
Eh
Zero-point correction
0.414177
Eh
Thermal correction to Energy
0.436234
Eh
Thermal correction to Enthalpy
0.437178
Eh
Thermal correction to Gibbs Free Energy
0.360811
Eh
Sum of electronic and zero-point Energies
-773.133951
Eh
Sum of electronic and thermal Energies
-773.111894
Eh
Sum of electronic and thermal Enthalpies
-773.110950
Eh
Sum of electronic and thermal Free Energies
-773.187317
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.9717
29.1940
32.2529
47.3690
52.9367
73.6122
86.7260
101.3080
106.4914
111.0234
136.5273
146.2062
147.5278
162.3766
175.2483
195.7511
228.3910
245.8199
257.6138
262.5214
274.7174
285.5914
366.7760
378.8491
398.2497
408.2886
418.2646
442.5443
446.6560
553.5807
590.3218
635.0232
651.4370
723.7441
747.9567
752.1190
761.9841
789.2628
801.1080
820.5129
853.3682
875.6385
887.2627
911.9952
915.6408
933.5621
941.8606
956.9342
964.2829
1007.1623
1016.2530
1018.5380
1026.0220
1027.3881
1053.1713
1055.5857
1058.5841
1065.8357
1069.1410
1076.3851
1110.0789
1119.3439
1141.4523
1146.2854
1166.0627
1185.8174
1208.2578
1213.5497
1228.7679
1238.9323
1276.2752
1295.0972
1298.6779
1308.2058
1317.5680
1322.2686
1330.7766
1331.2120
1359.0366
1363.3959
1377.3082
1382.7302
1390.4864
1395.8006
1398.6669
1404.3339
1410.3480
1425.3808
1470.0435
1476.1537
1478.5329
1483.1561
1483.6254
1486.1352
1487.8007
1491.7325
1498.1189
1501.3023
1513.4312
1516.2112
1532.6759
1625.5227
1645.1523
1662.2203
2984.7800
2997.3393
3003.9488
3005.7587
3009.2199
3012.3480
3013.2072
3017.0287
3018.6745
3020.6282
3022.2511
3029.8807
3032.3918
3050.3973
3054.9243
3073.9744
3076.6623
3080.8202
3082.7487
3159.2292
3165.5456
3173.3008
3180.1770
3188.8203
3456.0995
3512.6942
3535.2680
3766.0028
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5200
-0.1745
1.3484
1.4557
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.2372
-110.6318
-111.2788
4.5764
0.2812
2.4158
Report data
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