GENERAL INFO
Title:
/Anisole-alternative-TSs Na2-PMDETAdiss-SiMe3b_scanCHbb_ts1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/280966
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:
-2610.15230070
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4364
-1.6380
-0.2168
2.1893
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-280.6220
-312.2543
-292.6383
6.8786
-22.1326
-9.3101
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2610.15230070
Eh
Zero-point correction
1.071254
Eh
Thermal correction to Energy
1.134261
Eh
Thermal correction to Enthalpy
1.135205
Eh
Thermal correction to Gibbs Free Energy
0.973168
Eh
Sum of electronic and zero-point Energies
-2609.081047
Eh
Sum of electronic and thermal Energies
-2609.018040
Eh
Sum of electronic and thermal Enthalpies
-2609.017096
Eh
Sum of electronic and thermal Free Energies
-2609.179132
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1464.4395
14.2296
20.0611
21.2348
29.9942
37.0978
39.7053
41.9602
45.9750
51.6750
52.4762
54.7413
58.4544
61.6433
65.4123
69.8079
72.2053
76.6682
82.3791
84.8332
92.5483
94.0209
97.1313
101.0398
103.6071
105.5397
107.8272
108.7916
114.5140
118.6156
128.5104
132.5314
134.1522
137.6386
143.9485
147.9731
151.8509
157.2042
164.5563
167.5363
170.5966
175.3866
176.3205
178.0964
191.0068
192.2712
202.7351
204.9734
208.3619
213.4607
217.8396
223.1489
225.6541
229.9816
233.7143
234.9858
240.3201
243.5426
245.7642
248.0646
250.7752
252.6156
257.3322
260.8019
264.1787
268.7874
271.5412
273.0662
275.6339
280.6679
284.8592
291.3052
299.5632
304.6458
305.2816
325.8563
336.0531
353.7744
359.9182
369.1967
376.1168
379.8864
395.0737
402.3873
404.7543
406.1648
421.3066
430.6323
434.9135
436.2928
446.1218
450.8672
452.3051
459.6414
463.7935
466.4280
469.1140
472.3620
500.3956
518.3225
529.0969
561.7533
589.3306
602.3090
612.8337
613.7118
630.8694
643.3650
672.6612
679.4477
686.3402
686.5616
689.8381
703.1610
715.7540
732.4471
735.7354
741.2530
748.2929
772.0806
773.0301
787.2490
802.6969
808.9948
812.7860
816.7736
817.5322
826.1744
826.2553
829.9495
853.0285
853.9399
860.4135
870.3702
876.3612
897.4722
898.7082
901.9116
909.5403
948.2585
956.5451
966.1752
974.4589
982.9993
986.3857
988.7572
992.2885
1040.2723
1041.8412
1051.6556
1064.2709
1068.7176
1069.7038
1072.7379
1074.5353
1077.4030
1077.9376
1081.2294
1084.0623
1086.9122
1089.9226
1095.8028
1098.3216
1106.5904
1115.4093
1118.6638
1122.6694
1128.5365
1134.5992
1135.4111
1137.4742
1137.7389
1163.0307
1164.7282
1169.8566
1174.4037
1185.9283
1191.1536
1194.4166
1197.5325
1200.5809
1211.0761
1214.5456
1219.5762
1242.0056
1253.2375
1277.4766
1281.3415
1283.3293
1286.2123
1288.8100
1292.3339
1293.3956
1297.2768
1305.7153
1307.1546
1308.5016
1310.6542
1311.7961
1325.3007
1334.2572
1343.4308
1345.5847
1345.7820
1346.3105
1348.1762
1354.6125
1355.6497
1365.3477
1383.7820
1387.9791
1398.3159
1406.3876
1411.3465
1415.4235
1426.0756
1441.1754
1444.5483
1445.0736
1449.4733
1452.5404
1460.5520
1461.4644
1462.6539
1463.2017
1466.6490
1467.8194
1470.1724
1472.7195
1474.8763
1475.4824
1477.3197
1478.6289
1480.3657
1482.2665
1482.6496
1483.5602
1484.0262
1486.8304
1487.7587
1490.8120
1491.7549
1492.7885
1494.5029
1497.1749
1498.3021
1498.8622
1499.9576
1502.4006
1504.0556
1505.2682
1505.5242
1507.4751
1508.4663
1508.8890
1509.1266
1514.0931
1514.6251
1515.4642
1517.7028
1518.2246
1519.3060
1520.4376
1521.0723
1522.0252
1523.4700
1524.8124
1525.6766
1526.5659
1526.7831
1527.8669
1527.9149
1530.9022
1536.1032
1537.0412
1541.2398
1615.4301
1660.1124
1669.0471
2940.4021
2949.6576
2954.1955
2957.6798
2966.0072
2970.7748
2977.3072
2979.1719
2979.8660
2981.7617
2981.8817
2982.4121
2988.3256
2988.7354
2992.3595
2992.8886
3002.9282
3004.6534
3035.7951
3044.6481
3045.0122
3048.7636
3049.6600
3055.4902
3056.9854
3057.2484
3060.6587
3066.3087
3089.4046
3091.0110
3099.1977
3099.2519
3100.2942
3102.6454
3105.4294
3106.9168
3108.2032
3111.4071
3116.9604
3119.1718
3124.5764
3125.5427
3126.5010
3127.4292
3127.7480
3127.8554
3128.1118
3128.9992
3131.1879
3131.4993
3136.1786
3137.0070
3137.8583
3138.3820
3139.5666
3141.2265
3141.6487
3143.4922
3147.0108
3148.5309
3149.4953
3152.7507
3156.1545
3163.4423
3163.9832
3164.9714
3174.0661
3175.2070
3175.5020
3177.7185
3179.1099
3190.7439
3193.0654
3210.9411
3226.9110
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4364
-1.6380
-0.2168
2.1893
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-280.6220
-312.2542
-292.6383
6.8786
-22.1326
-9.3101
Report data
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