GENERAL INFO
Title:
/NMR_IR/IR/BP86/Carbonate_Water/HCarb_Water HCarb_Water
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8510
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 31 H 38 Al 1 N 1 O 8
Calculation type:
Geometry optimization Minimum
Method(s):
RBP86
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
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2103.92129351
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9390
-0.8647
-4.6659
5.5818
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-249.7686
-250.6572
-225.1123
-52.2538
-9.0478
-76.1674
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2103.92129351
Eh
Zero-point correction
0.623294
Eh
Thermal correction to Energy
0.667402
Eh
Thermal correction to Enthalpy
0.668346
Eh
Thermal correction to Gibbs Free Energy
0.543520
Eh
Sum of electronic and zero-point Energies
-2103.297999
Eh
Sum of electronic and thermal Energies
-2103.253892
Eh
Sum of electronic and thermal Enthalpies
-2103.252947
Eh
Sum of electronic and thermal Free Energies
-2103.377773
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8921
21.1609
29.4004
30.3943
32.2671
35.3604
37.6644
48.0086
57.9829
58.8869
62.8245
65.0418
71.4509
74.0815
74.5416
79.7336
82.6888
89.8184
95.2691
113.6573
121.5775
133.8235
140.4248
144.7049
155.4374
161.5537
165.0148
168.7116
170.6663
180.0482
205.6495
212.0246
214.0800
215.5243
219.6786
232.1853
252.2768
263.0348
265.8353
269.3028
281.7051
285.7414
289.3175
292.8732
317.4898
325.6834
327.1187
349.1316
359.8665
363.7184
369.9398
404.6647
405.5195
448.8688
450.6661
452.8651
453.9139
459.6273
483.6710
497.2027
498.7025
500.0413
510.9106
514.0654
514.4556
528.3005
544.4009
554.1821
563.0930
564.4169
565.2148
567.3470
568.4384
602.5561
627.7803
640.7977
645.1094
658.6638
666.0520
667.8898
689.1105
693.5188
728.0830
738.4680
743.3065
744.5518
766.2199
809.2324
815.0192
825.6760
836.7371
840.6578
843.7898
848.1976
852.5017
865.0167
867.7304
869.7904
876.4620
904.5172
905.4917
910.8301
931.8919
941.2770
943.6673
948.7707
960.7645
961.2863
980.9263
998.9693
1000.7495
1001.9682
1002.2726
1005.8252
1012.9527
1014.3565
1022.1612
1022.9193
1023.1310
1023.8052
1025.1795
1026.3178
1030.6853
1031.6839
1032.7847
1069.6322
1084.3925
1119.2534
1133.4512
1138.9241
1139.2058
1142.3147
1148.6068
1197.0618
1201.2855
1216.3312
1220.5853
1222.5197
1236.0110
1239.8134
1242.2633
1244.7166
1254.1277
1271.3918
1285.7098
1286.3398
1288.2059
1319.2722
1320.6524
1320.9193
1331.3250
1332.4898
1332.8868
1347.6286
1355.6485
1356.6388
1357.2176
1360.3314
1362.3289
1362.8638
1371.9837
1387.6900
1388.4497
1389.5350
1390.1960
1411.6705
1413.1520
1413.5758
1414.6458
1415.6019
1415.7257
1416.0064
1418.5060
1419.0460
1422.9477
1427.4303
1429.3883
1429.9607
1441.5310
1441.9377
1442.7553
1452.4890
1454.7576
1460.5543
1474.2906
1557.5301
1557.8275
1561.7497
1590.2861
1590.4929
1591.8947
1617.2059
1757.6540
2943.9789
2948.4148
2948.5083
2948.9516
2950.9324
2954.5630
2960.1257
2962.3622
2963.6169
2998.7529
2999.2928
2999.8387
3000.8297
3002.3742
3003.8775
3004.5499
3007.4997
3011.2715
3012.6781
3028.0298
3032.6547
3033.4581
3033.6089
3037.7639
3039.7987
3040.3389
3042.3037
3059.0734
3069.2736
3071.5950
3073.2130
3076.8952
3080.3414
3081.3517
3118.4545
3527.5885
3591.6080
3614.1325
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9390
-0.8647
-4.6659
5.5818
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-249.7687
-250.6566
-225.1127
-52.2537
-9.0479
-76.1673
Report data
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