GENERAL INFO
Title:
/enamine/DCM TS2c_concerted_DCM
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/248751
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C26H41NO7Si
Calculation type:
Single point Minimum
Method(s):
RM062X
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1885.60307781
Eh
Zero-point correction
0.650958
Eh
Thermal correction to Energy
0.689486
Eh
Thermal correction to Enthalpy
0.690430
Eh
Thermal correction to Gibbs Free Energy
0.579878
Eh
Sum of electronic and zero-point Energies
-1884.952120
Eh
Sum of electronic and thermal Energies
-1884.913592
Eh
Sum of electronic and thermal Enthalpies
-1884.912648
Eh
Sum of electronic and thermal Free Energies
-1885.023200
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-414.4816
21.3494
25.0364
32.3826
34.8388
44.0228
47.5564
57.3755
59.1347
65.0483
66.3381
81.6581
87.4727
91.5760
98.9099
105.0460
112.6508
126.6906
134.3300
142.9848
146.0828
152.4284
161.4064
180.9806
185.6821
189.7586
192.5851
212.1498
222.4486
225.8860
228.6096
234.1293
238.8915
245.0217
256.8520
270.1169
276.7719
278.7257
285.5888
292.6825
295.5660
310.1084
319.4291
326.4202
332.7862
348.0604
365.0820
378.9135
387.3447
388.1689
394.8825
395.5536
408.2722
447.6098
459.4576
484.9208
490.8756
502.4315
532.3618
554.2289
580.9737
583.6092
617.3260
618.6480
637.0899
657.7276
677.8594
701.2123
721.4118
729.0902
758.8301
768.5750
788.1083
796.3813
802.9977
813.9584
820.5566
823.3230
824.8574
834.7426
848.3550
856.0648
864.3800
873.7550
880.3980
886.7970
896.9085
907.6816
913.0050
915.5142
929.9420
933.6599
939.9847
953.7301
968.1521
970.9516
973.6143
987.4359
995.0200
1017.7507
1036.8561
1037.2944
1040.6062
1056.6437
1064.5840
1072.9832
1085.9565
1088.7872
1124.8280
1129.9812
1134.3356
1154.0596
1156.9390
1168.1562
1191.4004
1192.2342
1196.4533
1211.7440
1225.3267
1228.1070
1238.1119
1240.2223
1246.2246
1254.5266
1258.4127
1270.5022
1276.3856
1292.4651
1295.5969
1304.2830
1305.1500
1309.2248
1313.3205
1317.9324
1318.4947
1329.7337
1335.8901
1337.0561
1345.1120
1358.9894
1370.6307
1379.0852
1382.9747
1404.9399
1413.2303
1414.4464
1415.6925
1417.4190
1420.8930
1439.5024
1445.8762
1452.4095
1455.1885
1469.2406
1473.6652
1481.4961
1486.0529
1490.0330
1491.6782
1499.2808
1502.1626
1503.7267
1503.8694
1504.6628
1504.9894
1511.3925
1512.2970
1517.2972
1519.6440
1521.9819
1524.6757
1524.9426
1534.5145
1537.4306
1539.8210
1546.2123
1582.3355
1639.5451
1680.7250
1851.4815
1871.5696
2998.7587
3000.8315
3045.6560
3047.5973
3051.3849
3061.0575
3078.0662
3086.7506
3093.6509
3096.8064
3104.1613
3108.2241
3111.0341
3111.2150
3111.3702
3112.8427
3115.7464
3115.9646
3123.0297
3128.1383
3133.1214
3133.5805
3140.0114
3140.6907
3145.3425
3146.1468
3152.9140
3155.3218
3158.8299
3158.8797
3167.1807
3168.9779
3176.6085
3179.4675
3180.1174
3182.6304
3187.2564
3187.8701
3226.2239
3250.1613
3275.8651
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2073
4.3121
-1.6037
4.6053
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-200.4010
-194.9426
-219.8170
8.3364
10.0761
6.4820
Report data
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