GENERAL INFO
Title:
/Anisole-alternative-TSs Na2-PMDETAdiss-SiMe3b_scanCH_ts1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/280969
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Mu, Manting
Formula:
C33H76N6OSi2Na2
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2610.15317849
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4304
-1.9491
-0.0819
2.4190
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-278.3397
-315.9118
-294.1292
0.7194
-21.3353
-8.4336
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2610.15317849
Eh
Zero-point correction
1.071117
Eh
Thermal correction to Energy
1.134254
Eh
Thermal correction to Enthalpy
1.135198
Eh
Thermal correction to Gibbs Free Energy
0.971945
Eh
Sum of electronic and zero-point Energies
-2609.082061
Eh
Sum of electronic and thermal Energies
-2609.018924
Eh
Sum of electronic and thermal Enthalpies
-2609.017980
Eh
Sum of electronic and thermal Free Energies
-2609.181233
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1460.0674
12.1795
15.6409
21.2917
25.5806
32.3980
34.2055
38.0974
46.6047
49.3967
52.7754
56.3006
58.7266
62.0171
65.3850
66.9479
70.4846
72.3090
76.9496
83.4486
86.7866
89.8704
96.1189
102.8909
104.8135
105.2941
108.7484
110.2035
116.7782
120.7069
128.9834
134.2755
137.2823
140.9777
148.8141
150.6733
156.0334
161.9153
163.8018
167.5198
171.8741
174.6740
180.5982
182.4764
185.1493
188.0693
193.2065
195.1817
198.9992
204.4855
210.6663
216.5178
220.5254
221.8046
229.2770
231.3366
234.9502
240.6225
248.2525
250.2349
254.0865
257.1468
259.3917
261.0459
263.2529
269.6942
272.7752
278.3835
279.6798
283.2765
285.3726
291.8981
295.8512
302.6741
306.2174
337.4795
340.3884
342.3336
345.5250
368.0014
373.6019
374.4891
389.0494
391.3403
403.5503
404.0240
435.6342
436.3090
443.2832
447.7288
449.4840
450.7312
451.9212
459.5159
461.5319
468.0587
470.1848
471.4931
502.3311
509.7855
530.0682
560.4466
585.8547
606.7664
613.9115
615.4462
628.7918
642.2455
674.7074
680.9922
684.2855
686.8365
693.3136
699.1727
704.1967
730.5710
743.7775
745.8950
747.5805
765.8382
784.2862
785.6838
807.0952
809.1798
811.3025
815.9279
817.3799
818.0555
826.4231
849.4614
850.5861
853.4589
863.5323
868.1231
871.6563
898.3721
903.1612
908.0503
912.4700
959.8069
969.9641
973.5496
975.2608
976.8122
987.7166
989.5808
1002.9764
1036.8055
1038.5815
1055.7746
1060.5189
1067.6416
1068.4671
1072.5539
1073.7989
1074.2117
1076.1336
1080.2084
1082.2171
1084.1800
1090.8361
1095.4901
1099.4583
1114.2868
1116.0297
1121.9898
1125.1656
1128.9758
1135.0061
1135.1268
1137.8041
1138.3301
1161.8177
1166.7208
1168.0030
1173.0844
1185.6763
1194.8197
1195.8458
1196.0043
1199.8044
1211.1619
1213.8925
1222.2315
1235.9236
1273.4440
1276.5264
1279.8473
1281.5647
1287.7814
1290.2769
1292.2433
1296.3345
1301.1268
1302.0086
1307.1404
1310.2105
1311.5346
1312.8064
1328.3471
1335.2683
1341.6347
1344.3454
1346.0509
1347.1998
1347.6776
1348.1889
1354.1010
1356.7351
1383.4062
1396.4894
1397.5021
1410.1916
1413.6948
1417.2938
1432.6449
1440.7408
1443.7435
1446.7297
1449.4286
1457.0521
1459.1951
1461.2744
1461.8232
1463.0817
1468.1625
1469.1360
1470.7747
1472.0115
1473.3383
1475.4729
1477.3770
1478.3072
1480.5204
1480.6771
1482.0791
1483.2225
1486.4580
1487.4855
1488.9937
1490.5379
1491.4835
1492.8099
1493.9120
1496.0039
1496.7393
1497.7307
1497.8346
1499.3549
1499.8420
1503.5780
1504.2959
1507.3958
1507.6251
1509.0779
1509.9371
1511.3570
1514.4868
1515.5573
1516.2521
1518.5135
1520.3945
1520.6102
1522.7181
1523.4386
1524.5161
1524.7491
1525.5644
1526.1140
1527.2211
1528.9703
1529.4266
1529.7210
1530.9709
1534.8152
1539.2586
1610.5153
1656.4938
1665.6749
2921.9577
2940.3786
2954.0993
2963.2553
2972.3899
2976.4529
2977.4011
2977.5377
2980.1201
2980.8380
2982.5480
2984.4824
2989.4867
2993.1105
2994.7083
2997.1437
2998.0169
3008.8192
3037.1232
3043.3703
3044.6716
3046.7278
3050.5818
3056.3105
3058.5565
3064.6802
3068.6089
3073.0783
3082.9497
3090.0349
3091.7703
3098.5927
3099.9716
3102.1773
3104.0119
3105.0652
3112.1518
3114.6419
3116.3550
3118.6444
3121.0597
3122.5847
3122.9428
3125.0010
3126.1542
3126.4587
3128.2692
3130.3393
3132.2818
3133.0852
3133.6633
3135.8836
3136.0026
3136.1037
3136.8028
3137.3980
3139.9408
3140.6766
3141.9458
3146.3786
3147.8143
3149.8669
3151.3563
3155.8912
3160.3444
3168.1027
3169.5247
3178.9060
3179.5598
3179.6230
3181.6110
3187.9560
3191.7249
3209.8738
3226.1162
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4304
-1.9491
-0.0819
2.4190
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-278.3397
-315.9118
-294.1292
0.7194
-21.3353
-8.4336
Report data
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