GENERAL INFO
Title:
/GeomOpt_wB97XD M49
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197276
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Foscato, Marco
Formula:
C46H58Cl4N2Ru2
Calculation type:
Geometry optimization Minimum
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.12602936
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.12602936
Eh
Zero-point correction
0.935936
Eh
Thermal correction to Energy
0.995032
Eh
Thermal correction to Enthalpy
0.995976
Eh
Thermal correction to Gibbs Free Energy
0.842062
Eh
Sum of electronic and zero-point Energies
-3926.190094
Eh
Sum of electronic and thermal Energies
-3926.130998
Eh
Sum of electronic and thermal Enthalpies
-3926.130053
Eh
Sum of electronic and thermal Free Energies
-3926.283968
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1139
18.2254
21.9003
23.6403
25.2516
30.9149
37.0197
40.6958
42.2346
49.3093
55.4306
58.3015
63.2021
68.2346
72.4235
79.0317
83.3324
88.7255
92.3104
96.6195
101.3126
112.3103
122.0366
126.2026
134.7307
140.1880
142.1385
150.1306
154.2647
165.8430
170.5578
172.9078
175.6225
185.3597
188.3577
195.9216
196.6941
200.3724
204.3596
215.6138
218.2117
218.5425
223.5105
230.1026
232.6628
239.0573
240.4653
246.7340
250.6118
252.2196
256.4698
259.4939
263.1081
267.9331
272.2011
275.1001
282.9538
285.3179
292.7427
293.8540
298.5464
300.9074
302.5307
309.8103
310.9248
313.3867
319.2208
324.4024
327.9022
334.1041
335.4913
339.2299
345.4873
375.5521
383.3089
386.1427
390.9235
396.7113
404.7030
413.0273
416.2206
425.5142
436.0656
439.2641
444.6579
463.3585
472.1387
494.2546
495.4209
500.0870
509.7412
524.5775
525.8457
531.0650
541.3765
544.7840
551.1144
563.9945
581.6513
587.7750
602.4592
603.8801
605.5779
607.4379
618.9392
619.1959
632.9866
634.7955
635.7807
652.0518
703.1806
704.5443
723.5652
726.8301
729.8339
732.8523
774.5898
777.8190
791.0520
796.8209
808.7777
821.2207
824.4155
832.9288
839.8034
845.6448
864.3610
873.5918
874.0708
880.6065
884.1416
885.4173
907.2897
911.6614
914.1873
914.3807
933.1154
942.0041
942.6644
943.7718
949.4085
953.8338
959.6600
962.0230
962.1245
966.0922
977.8886
980.6020
994.1157
1000.9351
1003.0429
1003.6021
1009.5702
1009.9250
1016.7851
1018.9390
1019.8878
1022.5033
1025.8310
1029.5827
1031.1891
1031.8107
1037.5777
1038.6111
1038.6473
1043.2330
1051.7658
1051.8832
1056.5900
1057.0698
1059.1480
1059.4894
1061.5931
1062.1054
1065.1002
1065.6910
1072.4798
1093.2365
1108.7603
1115.4404
1131.7457
1139.3492
1156.0930
1177.1666
1180.3905
1182.3784
1183.8942
1195.8711
1204.0267
1209.4730
1218.1385
1221.9667
1222.5426
1225.6536
1249.2876
1253.9870
1268.3070
1270.8761
1274.4243
1276.2013
1279.3824
1287.5662
1304.9027
1311.0373
1326.5089
1331.4997
1335.5615
1342.6474
1353.6288
1357.9674
1360.6107
1363.8172
1367.8653
1369.6641
1390.7592
1394.3403
1395.6631
1398.0593
1403.8795
1404.4941
1404.8132
1407.0189
1407.1932
1411.2930
1412.3621
1413.8996
1418.2433
1418.6820
1445.9567
1447.3973
1452.1751
1454.3771
1454.6844
1456.5089
1459.0558
1460.8942
1464.1632
1466.6494
1466.8265
1468.0273
1469.5833
1470.1738
1474.0933
1474.9477
1475.1058
1478.0541
1478.4305
1481.1613
1481.5790
1488.4093
1489.2963
1491.6754
1494.7151
1499.1804
1501.5503
1503.8996
1505.7126
1512.9969
1513.9543
1520.0625
1540.4550
1541.3653
1542.6168
1544.2489
1664.2104
1666.7997
1667.3278
1667.8326
1691.3790
1691.6125
1694.5738
1695.1404
3035.3874
3040.4506
3044.9196
3052.1957
3052.5784
3060.2995
3062.1097
3062.9731
3064.2088
3065.8876
3065.9225
3067.5905
3068.3591
3070.7527
3076.5678
3100.3809
3129.3165
3129.3645
3130.0026
3133.7644
3141.5816
3142.3495
3143.0331
3144.1441
3148.1274
3148.7811
3149.2020
3149.3572
3151.9319
3154.2820
3154.4393
3157.7511
3158.5633
3167.2344
3171.6476
3173.8253
3179.9625
3182.6718
3184.5892
3185.5804
3187.8613
3189.7102
3192.3828
3192.6349
3193.9038
3195.6318
3200.0559
3200.3777
3205.4582
3207.6648
3208.7796
3215.2397
3215.8490
3225.6429
3227.8112
3233.0731
3251.2351
3295.4832
Report data
This HTML file