GENERAL INFO
Title:
/SupportingStructures/Profiles/M062X/Adducts I_N_W_W_M062X
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23179
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C15H30N2O2
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:
-849.588773852
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8018
-3.0087
0.0827
4.1121
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.2375
-123.2545
-119.7884
-7.8593
2.2397
13.7713
JOB
|
Energies
Energy
Value
Units
SCF Done:
-849.588773852
Eh
Zero-point correction
0.438592
Eh
Thermal correction to Energy
0.464637
Eh
Thermal correction to Enthalpy
0.465581
Eh
Thermal correction to Gibbs Free Energy
0.380622
Eh
Sum of electronic and zero-point Energies
-849.150182
Eh
Sum of electronic and thermal Energies
-849.124137
Eh
Sum of electronic and thermal Enthalpies
-849.123192
Eh
Sum of electronic and thermal Free Energies
-849.208152
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.2146
34.5164
40.3399
46.6080
53.0636
56.0201
60.5037
67.0477
71.1526
86.7145
99.4344
123.0163
127.3856
132.9190
152.8395
160.8913
166.9615
171.8862
176.1346
205.7906
215.1640
222.9399
253.7810
259.2667
261.7910
275.4357
287.5216
307.5674
379.2136
396.5353
404.8884
419.3535
433.8121
444.0888
458.6727
504.3228
537.0157
559.8476
630.2486
663.8929
695.2720
721.4706
737.4484
747.3115
789.3348
790.6901
811.5517
878.1702
890.3248
899.5555
918.6002
923.9085
937.9826
954.0376
968.1353
1002.2689
1017.1264
1021.8912
1026.9467
1042.5223
1047.1148
1048.7609
1060.7695
1064.1035
1077.7990
1085.1109
1091.8785
1106.0624
1118.3534
1146.3857
1156.1505
1171.2135
1180.7343
1197.8106
1224.9837
1247.9341
1262.1975
1283.4669
1287.2127
1302.1880
1310.9800
1321.3954
1324.7763
1332.8747
1353.9491
1371.4721
1373.3045
1383.8153
1401.3360
1404.3908
1408.4602
1408.9582
1427.5385
1468.3035
1474.2797
1478.6092
1481.5218
1486.6219
1487.3156
1494.4767
1495.5380
1497.7019
1504.3905
1508.2998
1545.2746
1605.2855
1647.5339
1656.2261
1659.7575
1682.9673
1759.4157
3018.4934
3027.2410
3035.7933
3037.7540
3043.3040
3044.7361
3047.1526
3049.8947
3059.9884
3061.4154
3067.9505
3072.6821
3076.9228
3091.5435
3095.5801
3111.4539
3115.0550
3119.7225
3122.5846
3123.3742
3185.6856
3195.1948
3207.7717
3215.1645
3227.6284
3472.6748
3562.5811
3592.5873
3874.4307
3897.8420
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8018
-3.0087
0.0827
4.1121
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.2375
-123.2545
-119.7884
-7.8593
2.2397
13.7713
Report data
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