GENERAL INFO
Title:
/SupportingStructures/Profiles/M062X/Adducts A_N_N_M062X
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23191
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C15H28N2O
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X - 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:
-773.130678528
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1420
0.6662
-2.4193
2.5134
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.2810
-107.1383
-114.9281
-2.0684
-6.7837
-0.2778
JOB
|
Energies
Energy
Value
Units
SCF Done:
-773.130678528
Eh
Zero-point correction
0.414985
Eh
Thermal correction to Energy
0.438259
Eh
Thermal correction to Enthalpy
0.439203
Eh
Thermal correction to Gibbs Free Energy
0.358540
Eh
Sum of electronic and zero-point Energies
-772.715693
Eh
Sum of electronic and thermal Energies
-772.692419
Eh
Sum of electronic and thermal Enthalpies
-772.691475
Eh
Sum of electronic and thermal Free Energies
-772.772138
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9435
25.5119
28.7025
32.1261
44.2877
56.0264
71.6723
76.3464
88.9371
98.2813
101.6241
124.9419
136.1383
143.0673
154.7283
160.8247
182.4364
191.8217
213.2177
234.3880
255.6039
276.0068
305.6857
336.1473
399.0842
403.8716
406.2696
420.3774
446.1208
449.4986
473.9680
479.2097
632.9588
662.8847
719.7793
739.0214
749.9471
780.6122
795.5314
807.4619
848.1577
886.0881
888.9641
903.0555
913.5167
928.4096
936.0689
968.2157
969.9500
1005.5774
1022.4942
1028.0042
1041.0479
1046.5743
1054.8457
1059.3232
1065.1012
1076.4934
1083.8993
1093.7230
1106.7167
1116.3036
1120.4273
1154.7489
1170.1787
1187.2796
1195.3494
1228.4053
1232.2813
1244.5300
1264.3046
1291.1552
1306.6809
1309.9411
1320.5428
1327.8762
1328.6379
1340.8612
1358.4210
1379.3034
1388.7933
1391.7119
1405.5856
1406.7159
1409.2780
1425.9118
1432.0378
1472.7969
1475.5034
1484.0025
1485.2198
1486.0571
1486.7339
1498.9768
1500.5044
1506.0217
1508.9485
1513.9171
1547.3387
1628.5630
1646.8566
1665.8249
1679.1707
1790.4247
2993.3447
3025.7792
3029.9114
3040.9897
3043.7358
3046.5746
3049.0870
3053.4543
3054.6574
3062.5670
3063.2266
3068.1489
3082.6890
3083.9351
3098.5352
3112.5334
3117.9514
3118.8947
3120.9178
3188.9988
3199.0529
3210.3767
3216.2257
3228.7470
3448.0049
3501.2836
3549.6009
3579.8229
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1420
0.6662
-2.4193
2.5133
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.2809
-107.1383
-114.9280
-2.0684
-6.7837
-0.2778
Report data
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