GENERAL INFO
Title:
C33
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200603
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C45H41BF4N7OPRu
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE - Grimme-D3
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3053.82049367
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3053.82049367
Eh
Zero-point correction
0.791051
Eh
Thermal correction to Energy
0.844999
Eh
Thermal correction to Enthalpy
0.845943
Eh
Thermal correction to Gibbs Free Energy
0.699405
Eh
Sum of electronic and zero-point Energies
-3053.029443
Eh
Sum of electronic and thermal Energies
-3052.975495
Eh
Sum of electronic and thermal Enthalpies
-3052.974551
Eh
Sum of electronic and thermal Free Energies
-3053.121089
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.1971
19.7166
24.8092
31.2939
34.8401
38.9888
42.1763
44.4128
47.0112
47.7861
49.3530
52.8369
53.8956
60.5943
62.4596
65.3883
69.1169
70.2644
73.4443
76.9830
80.1684
87.6261
97.8953
102.9359
105.8440
108.7726
114.7914
116.7577
127.0254
132.3329
140.0090
142.5377
152.2099
158.9272
164.1343
180.0265
184.1015
197.8692
202.7704
216.6629
220.7537
229.1166
237.7758
244.0801
249.8493
251.1718
259.6211
261.2247
274.2848
279.2626
285.3635
314.2158
321.4658
341.5616
353.9826
357.6106
360.3549
362.5452
372.3863
384.7881
394.8720
415.6689
416.6574
418.3366
418.9790
421.5591
429.5973
431.3838
434.6268
443.7517
451.3600
471.7239
477.1089
499.1017
505.7463
515.4922
521.4653
522.0798
523.7285
524.6444
539.1056
540.6253
549.8442
556.7062
585.9204
592.6640
613.4709
618.5224
624.3634
626.2515
627.8380
629.5540
630.3871
648.6283
649.4895
660.2179
689.1260
697.2983
702.1076
712.3676
720.0610
725.7115
728.4446
730.1201
736.1102
738.3197
745.2493
754.3390
761.7496
764.1420
769.8263
773.2416
775.6400
781.5134
790.2791
812.7398
815.6157
820.8478
827.1714
836.0854
848.4434
855.6889
858.5297
874.0348
878.1406
880.5591
884.3818
886.0403
898.0071
923.1712
950.3577
959.0880
962.8435
966.5926
970.3217
971.6002
991.6190
991.7583
999.3361
1005.8641
1011.4407
1011.8140
1012.3573
1013.6290
1015.7386
1018.9762
1021.6093
1022.3741
1025.4428
1030.8175
1035.2372
1038.5959
1040.7423
1041.6607
1042.0394
1043.7897
1046.1403
1054.4508
1055.6672
1057.3116
1059.5720
1061.4633
1076.4137
1079.8196
1102.1911
1107.0551
1107.5361
1108.1948
1108.5039
1114.3723
1115.4513
1119.5214
1120.0647
1126.4684
1128.0175
1130.3225
1131.6487
1140.2875
1141.8489
1145.8374
1164.8792
1166.3339
1166.5177
1177.8339
1193.0290
1194.1715
1198.8135
1202.9949
1208.8958
1210.0419
1227.9709
1236.7228
1253.8485
1254.6980
1267.8553
1280.2873
1290.7297
1317.4602
1317.8793
1319.5721
1322.0044
1329.1628
1339.9530
1352.1537
1367.9727
1369.0658
1372.0686
1385.3827
1387.5295
1388.5471
1388.8812
1389.1418
1396.9548
1403.2157
1406.1390
1417.7615
1419.6880
1432.2634
1433.2549
1435.3934
1437.4240
1438.1999
1440.1431
1445.8162
1449.7348
1455.1889
1466.0856
1466.1242
1469.5807
1472.4495
1472.9610
1486.8117
1490.1588
1504.4479
1513.8153
1515.1226
1517.4360
1519.3636
1537.1046
1545.3477
1556.9624
1610.5972
1636.6607
1644.5114
1650.2796
1651.5849
1653.9877
1655.0533
1662.4390
1669.6954
1670.4095
1672.2481
1690.2079
1700.6977
1703.9816
2059.1143
2077.5051
3049.5489
3051.1673
3096.1785
3096.3500
3101.3826
3133.0420
3134.7360
3162.4257
3189.6417
3194.6929
3196.0604
3197.3513
3202.7166
3204.1492
3204.8095
3204.8776
3207.3539
3211.3506
3211.5757
3212.2127
3212.8711
3216.4203
3218.3195
3219.8287
3220.4072
3224.0133
3224.7151
3225.3078
3225.8916
3226.7658
3227.9749
3228.7639
3229.9947
3230.6125
3231.6340
3236.8157
3241.9107
3246.7931
3249.0956
3317.3784
Report data
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