GENERAL INFO
Title:
/GeomOpt_wB97XD M82
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197540
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Foscato, Marco
Formula:
C19H29Cl2NRu
Calculation type:
Geometry optimization Minimum
Method(s):
RHF 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:
-1803.66533665
Eh
Energy
Value
Units
HF
-1803.6653367
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.14353337
Eh
Energy
Value
Units
HF
-1811.1435334
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.14353337
Eh
Energy
Value
Units
HF
-1811.1435334
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.14886656
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.14886656
Eh
Zero-point correction
0.442701
Eh
Thermal correction to Energy
0.469074
Eh
Thermal correction to Enthalpy
0.470018
Eh
Thermal correction to Gibbs Free Energy
0.389312
Eh
Sum of electronic and zero-point Energies
-1810.706165
Eh
Sum of electronic and thermal Energies
-1810.679793
Eh
Sum of electronic and thermal Enthalpies
-1810.678848
Eh
Sum of electronic and thermal Free Energies
-1810.759555
Eh
IR spectrum
Selected frequency:
.... select ....
Base
43.8217
54.3042
60.0787
72.4151
94.6312
108.5743
120.4500
124.6207
129.7885
145.8300
160.8134
172.7774
180.1917
191.5408
198.2063
206.6729
217.6635
218.9463
228.2529
244.2757
253.5538
267.1198
275.0508
284.6891
295.7805
296.3697
309.7671
316.5210
331.8673
336.4281
351.9650
352.8979
358.2607
374.8313
386.9189
394.2485
420.4211
437.2630
468.1263
488.0561
510.8597
539.7135
581.9621
584.8310
589.4927
610.2437
623.6516
684.9408
720.2194
746.0772
764.3371
807.6450
819.2041
844.4783
850.0908
876.4417
881.7012
903.0560
925.4871
929.5644
929.9105
945.1496
951.5820
956.4759
959.9664
973.8859
988.1710
1003.8778
1011.1666
1016.3861
1021.4000
1032.0685
1047.7946
1057.4013
1072.6721
1114.8663
1136.8977
1142.2974
1181.2959
1185.3345
1200.6029
1214.3207
1240.1231
1247.4011
1264.9362
1273.6130
1283.9420
1297.9569
1312.7651
1325.4833
1345.3922
1363.2457
1370.3927
1384.0864
1396.3476
1397.3020
1401.4183
1405.0481
1411.1523
1417.2545
1419.5421
1454.3460
1458.1984
1458.9891
1460.4103
1467.0881
1467.8521
1469.9862
1474.8844
1477.7360
1478.6671
1481.7958
1486.9222
1489.0322
1493.0700
1495.0514
1504.9277
1519.9626
1523.4108
1677.6780
1677.9354
3017.1229
3048.6791
3055.6054
3058.8994
3062.4101
3068.1202
3069.7268
3071.7591
3076.0694
3108.4472
3130.1247
3131.2353
3137.9958
3146.4769
3147.6471
3150.5651
3150.9399
3152.8642
3156.1511
3159.4499
3168.4598
3172.3861
3180.1069
3182.5953
3192.3906
3199.0962
3205.1015
3210.0025
3226.0793
Report data
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