GENERAL INFO
Title:
/GeomOpt_wB97XD M56
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197269
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:
-3927.12498647
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.12498647
Eh
Zero-point correction
0.936015
Eh
Thermal correction to Energy
0.994734
Eh
Thermal correction to Enthalpy
0.995678
Eh
Thermal correction to Gibbs Free Energy
0.844954
Eh
Sum of electronic and zero-point Energies
-3926.188971
Eh
Sum of electronic and thermal Energies
-3926.130253
Eh
Sum of electronic and thermal Enthalpies
-3926.129309
Eh
Sum of electronic and thermal Free Energies
-3926.280033
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7221
19.6178
22.4010
30.2806
37.3830
40.2819
41.8903
45.0882
51.6642
55.3528
59.7086
71.9331
74.7468
77.2711
80.7658
84.6978
88.5509
97.8056
104.1147
115.5596
119.9854
122.3558
124.7848
132.3504
138.8297
139.8724
142.9998
153.0135
162.0497
167.2781
170.0039
171.7639
175.7826
179.8688
185.9573
190.6128
203.2446
205.2060
216.4796
217.2524
220.5809
228.4131
229.4012
231.8132
238.1084
241.4767
247.6732
250.0037
251.3387
256.9089
258.4215
261.3858
265.9966
267.3073
268.7821
271.5173
274.7129
276.6036
288.9557
292.3744
296.0593
297.9748
302.9836
305.9899
307.0726
312.9007
317.1273
321.3507
325.9747
329.8578
333.2839
334.2678
335.7718
366.9978
375.1669
380.3567
388.2845
391.0665
392.5144
398.9691
411.0614
422.1850
422.7310
432.6824
468.0384
478.4585
493.0926
494.5205
497.9674
502.4934
521.1360
521.9560
531.5992
532.8699
542.7598
544.4574
548.6933
552.5491
581.6517
587.4701
598.3871
603.6334
606.9549
608.0579
616.4391
617.3457
633.6382
633.9744
637.0334
637.3992
705.0123
708.8216
724.6836
726.3634
729.2418
732.7219
774.2698
776.6401
788.3693
791.7659
800.5294
805.9686
817.3652
826.9186
837.7457
840.4296
876.6157
876.7571
879.1373
883.3782
884.3063
885.6926
910.8506
915.4724
918.9022
923.4395
940.6391
943.7984
945.1459
945.2802
951.8257
953.1033
957.6379
960.4597
964.4422
965.6659
974.3977
976.5899
986.9206
998.1429
1003.9827
1005.4382
1009.1411
1009.6961
1018.8027
1020.0476
1021.6083
1023.3921
1028.8828
1029.1390
1030.1027
1037.1463
1037.4887
1040.9080
1042.0083
1042.6843
1048.5176
1050.6382
1056.4617
1058.2299
1059.4240
1060.4225
1062.7217
1062.7623
1064.8055
1069.9931
1091.7697
1093.9537
1112.8209
1116.1055
1136.6769
1144.0222
1158.5442
1163.7121
1179.1883
1179.7728
1182.4892
1184.9709
1207.0277
1209.0521
1210.6597
1214.9944
1225.0466
1231.2719
1251.9681
1256.2681
1267.5635
1268.9908
1275.4978
1276.1698
1279.7462
1283.2868
1311.4546
1313.0160
1332.6088
1333.5543
1338.2025
1340.1690
1353.5249
1358.6583
1358.7826
1361.3112
1361.8658
1365.4665
1389.9349
1393.4928
1396.6376
1397.0729
1399.2481
1404.0128
1404.3401
1405.1567
1405.8207
1406.6991
1412.0529
1412.4838
1416.6884
1418.2680
1444.0581
1447.2529
1452.4227
1452.6764
1455.0867
1456.2682
1457.4464
1460.6377
1461.0540
1464.1863
1465.5014
1466.7947
1468.7295
1470.0182
1472.3435
1472.8356
1473.8526
1475.0300
1480.1103
1482.2675
1483.9849
1485.6046
1488.5427
1488.7157
1489.8982
1496.8525
1497.2883
1502.0637
1503.0422
1503.9186
1512.6293
1514.0751
1536.5017
1539.6688
1541.0668
1542.4098
1664.3000
1664.7291
1665.1837
1667.1336
1688.7463
1689.4259
1694.9178
1695.0785
3029.9693
3035.3539
3039.9991
3053.8021
3057.1187
3058.4119
3060.4026
3060.8155
3063.0911
3063.4785
3066.8203
3067.5089
3068.3503
3072.0074
3077.6055
3081.2317
3119.1982
3131.4048
3133.5359
3138.7618
3140.8680
3142.1231
3144.4836
3144.6243
3146.6923
3147.9310
3149.8704
3151.4424
3152.7996
3154.9918
3155.3718
3159.1468
3161.2058
3169.5909
3172.3731
3180.2751
3180.8069
3181.9421
3183.1923
3183.9656
3186.1664
3188.6185
3189.5849
3191.6908
3192.6800
3194.5321
3196.6207
3205.5124
3206.3623
3206.7135
3212.5576
3213.9164
3214.7091
3215.9432
3226.5464
3227.8715
3247.9700
3283.8843
Report data
This HTML file