GENERAL INFO
Title:
17
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/195066
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
von Wolff, Niklas
Formula:
C23H35N2OPRu
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
Temperature
388.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 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:
-1518.97020041
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1518.97020041
Eh
Zero-point correction
0.535887
Eh
Thermal correction to Energy
0.585058
Eh
Thermal correction to Enthalpy
0.586287
Eh
Thermal correction to Gibbs Free Energy
0.448078
Eh
Sum of electronic and zero-point Energies
-1518.434314
Eh
Sum of electronic and thermal Energies
-1518.385142
Eh
Sum of electronic and thermal Enthalpies
-1518.383913
Eh
Sum of electronic and thermal Free Energies
-1518.522122
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.1923
30.2937
41.3155
53.4027
69.0569
79.3887
88.5441
102.5285
113.2677
125.3986
132.4333
147.9844
171.2453
176.9209
190.2557
193.8712
206.8245
223.0719
230.8466
243.9185
255.2254
261.9940
262.8235
266.4642
279.1496
284.0793
287.2587
311.6642
318.4099
321.8689
330.0570
341.6075
358.9865
370.7714
380.7574
393.2446
401.0885
409.2821
411.0926
430.6444
454.2967
461.8616
465.4466
485.4928
496.5351
541.7382
548.4600
564.8786
572.8693
590.8585
608.8117
609.8691
621.2129
632.9913
644.7319
647.8110
697.6860
712.0547
737.0341
749.4212
757.7370
778.1415
788.9299
810.9171
826.7516
832.7910
839.4148
841.0145
849.8882
864.7111
905.4741
915.2147
934.7540
949.7119
953.3147
957.9787
961.4919
962.6387
968.7622
972.5854
985.5391
1006.5087
1010.7444
1012.2759
1021.9325
1032.6280
1037.3223
1040.5935
1043.9654
1046.6565
1047.5779
1057.5858
1088.6402
1095.6536
1110.4783
1127.0355
1169.8896
1174.4060
1178.6345
1199.6802
1203.4703
1207.6351
1210.5595
1217.3697
1226.2008
1228.8422
1232.0545
1237.7570
1239.3608
1259.0238
1296.6877
1320.3657
1329.6207
1342.9876
1365.7297
1378.2985
1383.4934
1394.0660
1399.0867
1403.2717
1407.7046
1412.3587
1418.2928
1421.3663
1429.5746
1450.8571
1457.5699
1471.4981
1476.0537
1477.9432
1478.6148
1482.7051
1483.0649
1484.8815
1485.6054
1490.3322
1493.4636
1496.0592
1499.0415
1504.9247
1506.6095
1509.3608
1509.7096
1537.9530
1613.7250
1635.7392
1646.7839
1658.4947
1771.7785
1945.3300
2992.6833
3029.7302
3038.3532
3038.7588
3040.4077
3045.1102
3047.4245
3049.8964
3051.9526
3082.3363
3098.9602
3114.8373
3117.1405
3122.9635
3124.7384
3127.5864
3129.5748
3132.9166
3144.0799
3153.7824
3155.7450
3159.5974
3163.0858
3170.5186
3176.4385
3181.1797
3185.5026
3193.3957
3194.0368
3204.7386
3207.5356
3214.6513
3482.8528
Report data
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