GENERAL INFO
Title:
C69
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200567
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C25H33Cl2N2OPRuS
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2910.85773337
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2910.85773337
Eh
Zero-point correction
0.538682
Eh
Thermal correction to Energy
0.573475
Eh
Thermal correction to Enthalpy
0.574419
Eh
Thermal correction to Gibbs Free Energy
0.474172
Eh
Sum of electronic and zero-point Energies
-2910.319051
Eh
Sum of electronic and thermal Energies
-2910.284258
Eh
Sum of electronic and thermal Enthalpies
-2910.283314
Eh
Sum of electronic and thermal Free Energies
-2910.383562
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.7686
33.2089
39.7065
58.3447
62.8991
69.6005
78.2919
83.6595
92.5657
108.9909
110.3711
116.9323
118.3679
125.5869
141.7480
148.0586
153.3815
165.8769
173.8351
189.4442
198.0682
203.6474
213.1514
220.1238
227.7510
234.9438
238.4027
241.1041
246.8430
254.1857
256.5224
262.6449
268.5554
278.6365
286.1460
292.9165
308.8994
317.9744
339.8716
344.8953
371.5141
385.9284
410.6710
413.3203
415.7287
420.8842
430.9573
438.4293
457.7228
459.2335
463.4651
473.9396
497.9774
517.9276
539.5303
542.1254
593.0183
619.7338
625.3330
626.6876
673.5337
689.4125
703.1833
704.3501
709.8941
713.5311
717.9353
759.9788
763.1420
764.7623
767.5327
808.1436
846.2904
860.1408
865.3786
884.9416
889.7960
909.5148
912.2050
938.7717
945.2825
951.4476
960.4833
968.6061
979.1068
994.5214
997.9105
1001.1608
1011.4726
1012.1641
1012.5717
1014.4179
1014.8196
1021.1065
1038.1428
1054.2801
1055.1161
1055.5564
1071.6193
1078.8358
1089.2532
1092.7135
1098.9333
1102.3959
1107.6382
1110.4199
1114.1254
1118.3816
1131.8073
1147.9213
1154.8328
1155.0076
1161.5462
1181.5910
1190.7550
1192.6028
1194.8133
1230.8150
1249.5028
1259.1808
1271.0332
1276.8965
1290.3304
1301.5174
1305.1185
1319.5588
1323.8956
1344.1811
1376.8415
1381.4069
1384.1836
1390.9886
1394.2792
1396.1246
1396.1541
1397.9485
1402.8220
1416.4016
1425.4036
1427.8449
1433.7796
1437.6170
1444.4146
1446.3125
1451.7430
1454.9511
1460.0527
1462.6432
1471.6953
1506.0427
1510.2345
1510.5977
1513.1926
1634.7881
1636.5455
1638.7489
1653.9495
1655.2699
1660.9686
3000.1325
3005.2892
3012.8883
3020.7938
3031.5388
3049.4051
3051.1297
3088.8501
3099.4143
3117.7666
3129.2671
3156.9034
3168.8686
3170.4807
3170.6067
3177.8252
3179.8103
3181.2245
3186.2866
3187.3966
3190.9047
3192.2473
3193.4888
3195.4094
3196.7062
3197.8058
3198.5880
3199.9015
3200.9428
3205.7737
3210.9064
3213.1842
3431.7054
Report data
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