GENERAL INFO
Title:
/SupportingStructures/Profiles/M062X/Adducts A_N_N_W_M062X
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23189
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:
-849.580826066
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7932
0.6271
0.1375
3.8471
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.3269
-106.3166
-127.2652
1.8969
-3.2147
0.0788
JOB
|
Energies
Energy
Value
Units
SCF Done:
-849.580826066
Eh
Zero-point correction
0.440178
Eh
Thermal correction to Energy
0.465975
Eh
Thermal correction to Enthalpy
0.466920
Eh
Thermal correction to Gibbs Free Energy
0.382602
Eh
Sum of electronic and zero-point Energies
-849.140648
Eh
Sum of electronic and thermal Energies
-849.114851
Eh
Sum of electronic and thermal Enthalpies
-849.113907
Eh
Sum of electronic and thermal Free Energies
-849.198224
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.7257
32.0101
41.5431
42.2141
47.9737
55.2673
69.2221
80.3395
90.7320
95.3657
100.1797
105.0060
125.3391
134.1615
150.3998
162.3136
165.7395
175.7185
179.6180
189.3970
191.8845
211.9415
242.1709
248.8898
262.6895
275.3952
328.7467
340.8783
388.4252
401.0450
407.5605
420.4592
449.2435
451.0740
453.0025
478.5865
507.8337
628.0791
662.7176
714.4598
744.2847
753.5631
778.7606
809.2655
818.7802
850.8091
875.4812
888.7373
903.9242
916.6865
924.8955
930.0184
966.6747
967.9580
982.6934
1003.3057
1007.6892
1022.8924
1028.8735
1046.7223
1057.7132
1059.3309
1074.1214
1077.3293
1089.3343
1097.3539
1110.4531
1111.1862
1115.1046
1170.2694
1170.8152
1172.9052
1185.5704
1222.7295
1229.8266
1245.4754
1275.5865
1277.8372
1305.6771
1318.8984
1329.8754
1334.3694
1336.4541
1338.3626
1339.5945
1349.7178
1386.2111
1397.1536
1403.1475
1411.5029
1429.2392
1437.4019
1442.4649
1472.1911
1477.9756
1481.6726
1486.9495
1487.5860
1489.4650
1498.4395
1499.8087
1503.6392
1509.2138
1518.2895
1539.3876
1625.8983
1641.0690
1660.1370
1662.0679
1678.3052
1793.2517
3009.0090
3017.7009
3041.3901
3044.6686
3045.5993
3045.8523
3048.2073
3054.3569
3055.3240
3059.2643
3073.0635
3077.7444
3079.4501
3098.7200
3103.5733
3114.0967
3117.2797
3121.5800
3121.7434
3177.0829
3186.5248
3193.0896
3202.1707
3209.3115
3235.8961
3482.7598
3488.5574
3570.2590
3572.6618
3884.0071
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7932
0.6271
0.1375
3.8471
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.3269
-106.3166
-127.2652
1.8969
-3.2147
0.0788
Report data
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