GENERAL INFO
Title:
/GeomOpt_wB97XD M87
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197535
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Foscato, Marco
Formula:
C29H36I2N2Ru
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:
-1922.25408449
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1922.25408449
Eh
Zero-point correction
0.588453
Eh
Thermal correction to Energy
0.624323
Eh
Thermal correction to Enthalpy
0.625267
Eh
Thermal correction to Gibbs Free Energy
0.519925
Eh
Sum of electronic and zero-point Energies
-1921.665632
Eh
Sum of electronic and thermal Energies
-1921.629762
Eh
Sum of electronic and thermal Enthalpies
-1921.628817
Eh
Sum of electronic and thermal Free Energies
-1921.734159
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.4558
24.5531
35.7339
43.1684
48.5608
52.7268
57.5823
63.5388
72.0646
82.6510
94.3495
100.9721
110.4805
113.8345
119.2330
125.2383
145.6559
152.9175
161.3712
166.5103
172.5969
181.3989
183.3517
188.9435
200.3878
205.8144
220.5144
224.9919
236.8212
248.3348
251.1135
258.1956
271.8358
275.8424
286.0525
292.7665
301.3690
304.3388
318.0858
332.5143
347.4551
368.0891
373.7587
401.5699
407.4739
414.1862
419.6214
451.9777
455.3263
463.7523
479.5044
506.6977
520.0874
551.4485
575.4615
603.9795
613.5829
622.0088
634.5582
648.1141
649.7382
666.1824
701.6352
712.6300
718.4201
724.8060
755.4840
768.0074
779.7961
788.4500
802.7387
807.4310
812.0907
826.0315
836.9505
846.6248
872.1647
884.9969
889.4905
893.4240
914.4186
931.7124
935.8762
942.5564
954.1978
961.7094
982.7100
999.8911
1005.7807
1009.7256
1012.5721
1013.6751
1016.7545
1017.5419
1020.0058
1025.8244
1031.2044
1032.1528
1036.8210
1052.5717
1063.6986
1069.7593
1071.8499
1074.1693
1098.2422
1099.5154
1105.2569
1108.1235
1109.3150
1113.9222
1123.8833
1147.1844
1172.7633
1182.6204
1185.0725
1200.2931
1206.5222
1217.2879
1227.7702
1232.1657
1256.2280
1265.7102
1271.3107
1275.9815
1289.1584
1306.0563
1307.4105
1318.0347
1318.5825
1324.2186
1342.0018
1360.2616
1366.3786
1375.4574
1385.9326
1390.4193
1395.2608
1399.4229
1402.8763
1406.6013
1413.2521
1414.1479
1445.7608
1454.5248
1458.8799
1465.1294
1470.8767
1472.5659
1475.9073
1478.4739
1479.0518
1484.8040
1488.0687
1489.3943
1489.5614
1492.0780
1499.0630
1505.7318
1511.7027
1518.8964
1535.0703
1549.9497
1661.8769
1665.6542
1672.2721
1675.0900
1692.2046
1698.0065
3040.1415
3053.4500
3061.3007
3062.7475
3066.1671
3069.9322
3077.7952
3090.9087
3091.4188
3133.9285
3140.1382
3142.7361
3147.3482
3147.8688
3149.4627
3152.4085
3155.0219
3159.8506
3162.4301
3172.9308
3183.4061
3191.5151
3198.1774
3205.8837
3207.0095
3212.3610
3213.3380
3215.0757
3227.2640
3230.2214
3236.1513
3239.5480
3240.5384
3246.9206
3254.2959
3257.1475
Report data
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