GENERAL INFO
Title:
/GeomOpt_wB97XD M85
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197537
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:
-1803.67355062
Eh
Energy
Value
Units
HF
-1803.6735506
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.15115166
Eh
Energy
Value
Units
HF
-1811.1511517
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.15115166
Eh
Energy
Value
Units
HF
-1811.1511517
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.15646024
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.15646024
Eh
Zero-point correction
0.443420
Eh
Thermal correction to Energy
0.469790
Eh
Thermal correction to Enthalpy
0.470734
Eh
Thermal correction to Gibbs Free Energy
0.389395
Eh
Sum of electronic and zero-point Energies
-1810.713040
Eh
Sum of electronic and thermal Energies
-1810.686670
Eh
Sum of electronic and thermal Enthalpies
-1810.685726
Eh
Sum of electronic and thermal Free Energies
-1810.767065
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.2780
56.4050
62.8589
70.6106
91.4965
98.3665
107.5030
109.1321
123.3769
134.0731
145.9139
146.9061
159.5798
164.8948
196.1461
202.8731
206.2010
219.5644
227.5616
247.0922
259.2721
266.5442
273.8804
284.5051
303.1432
313.1454
324.5840
332.1115
337.5554
344.1197
350.4132
356.6330
363.7537
378.1452
395.0832
405.1312
435.0453
455.1691
467.5418
508.5425
520.3748
577.8534
585.2075
593.5328
603.8414
639.3337
684.1330
705.6940
738.7606
766.6569
800.9165
808.9608
815.9122
838.0860
842.3165
846.6055
891.1227
895.6361
905.0183
920.5408
932.2834
938.2772
950.4520
961.5244
989.6291
1001.4056
1002.2535
1014.5568
1017.7802
1033.3193
1036.4421
1038.2609
1065.1793
1088.7233
1096.6408
1102.3059
1110.9283
1147.3708
1178.1950
1198.5233
1221.5711
1238.9484
1248.5538
1264.9423
1268.8512
1272.9124
1281.0041
1303.0597
1304.6090
1315.0388
1330.9485
1358.8462
1363.5612
1372.6395
1385.0928
1394.6143
1400.1755
1407.6119
1408.8075
1414.6600
1418.2845
1454.3104
1460.0735
1463.4925
1467.0843
1468.6461
1472.9852
1475.4006
1477.0099
1478.7613
1481.0703
1482.7365
1485.1709
1491.4677
1497.0294
1501.5021
1506.4356
1519.5921
1536.3659
1675.1788
1675.8378
2993.8800
3046.0291
3055.5292
3057.7862
3060.2976
3060.5092
3063.7603
3064.8765
3069.2838
3073.1080
3124.3392
3130.8673
3141.0347
3142.9382
3145.3675
3151.6290
3153.5137
3156.1587
3158.0547
3160.1263
3165.7275
3179.5384
3182.7948
3186.5472
3194.9841
3195.5995
3198.1644
3209.2279
3225.7900
Report data
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