GENERAL INFO
Title:
C19
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200617
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C42H38ClN4OPRu
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:
-2812.47351112
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2812.47351112
Eh
Zero-point correction
0.697241
Eh
Thermal correction to Energy
0.742955
Eh
Thermal correction to Enthalpy
0.743899
Eh
Thermal correction to Gibbs Free Energy
0.616741
Eh
Sum of electronic and zero-point Energies
-2811.776270
Eh
Sum of electronic and thermal Energies
-2811.730556
Eh
Sum of electronic and thermal Enthalpies
-2811.729612
Eh
Sum of electronic and thermal Free Energies
-2811.856770
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2069
18.8132
24.7706
31.3841
41.0192
41.8753
46.5373
51.6232
53.6247
55.1671
60.5926
67.5084
71.8051
76.0852
81.8565
85.7731
94.0212
97.9371
104.4815
112.0150
115.5492
121.6450
125.1836
137.5480
141.6140
145.8422
154.9645
162.4260
170.1162
194.8837
205.8018
212.8175
219.1217
221.8502
233.2490
236.1350
238.9846
246.1066
250.6691
262.9325
266.5226
274.7948
280.2205
286.0809
289.7782
311.0599
330.8011
366.4650
369.9814
378.3528
400.3788
401.5561
406.6983
415.0356
419.7765
435.0413
446.4691
459.5809
459.7529
468.0633
485.4505
494.6113
500.2466
508.4602
514.4138
526.3461
527.4493
538.7237
568.6975
579.6695
593.1876
596.5451
602.6631
617.6018
625.0786
626.2194
627.4767
634.7167
641.3033
648.2084
663.6890
666.8750
679.0312
692.2757
703.3738
710.3754
712.5503
715.4679
722.2314
723.2520
739.8325
748.4179
753.3292
757.8036
759.4175
763.9809
766.0998
769.1724
774.6353
805.9179
821.3561
833.6599
856.9899
861.1921
865.9671
868.1734
878.3103
893.1818
894.8780
910.9350
932.2769
935.0846
941.4860
945.9260
950.2612
961.2699
971.8674
973.2034
983.0647
990.0124
997.7028
1001.9902
1006.0128
1010.3210
1010.8095
1013.3180
1013.8904
1014.4289
1020.1727
1020.4773
1023.1591
1027.1347
1034.1467
1036.2286
1037.0138
1040.6618
1041.7132
1053.3613
1054.2592
1054.4571
1054.7649
1062.4067
1085.0326
1099.9441
1102.7117
1102.9752
1104.3751
1111.1058
1114.4316
1118.0111
1121.7616
1122.4925
1132.2273
1145.8162
1155.3140
1156.5492
1159.0634
1167.0569
1184.1086
1187.2663
1187.9832
1189.9212
1191.5309
1222.1114
1231.2189
1256.4680
1307.0161
1310.2289
1313.2062
1315.8065
1316.4581
1318.0154
1334.5473
1342.1855
1359.8800
1369.0656
1370.9418
1371.7946
1377.3674
1388.7145
1393.1351
1393.5744
1396.9161
1398.6817
1399.5188
1406.4571
1409.9190
1421.6554
1429.8178
1434.5114
1436.5232
1437.5727
1448.4599
1455.1595
1459.7991
1463.8347
1465.8720
1468.7448
1482.4774
1493.5596
1499.8995
1506.9655
1508.5156
1509.9336
1525.5480
1531.6486
1618.9463
1632.5919
1633.8529
1635.9465
1638.4213
1638.9209
1653.2714
1654.3920
1654.6498
1656.2176
1660.5412
1665.9492
1676.3100
1964.1948
1993.3195
2699.1415
3033.2227
3035.2789
3036.6671
3119.4275
3131.1230
3132.3618
3136.3685
3158.7725
3161.7433
3162.2090
3167.9403
3171.9694
3172.1413
3173.8609
3174.3398
3174.9445
3180.0771
3181.8123
3182.4715
3188.3490
3189.5344
3189.6432
3193.2782
3195.1653
3195.7619
3197.8790
3198.0075
3199.5315
3200.3137
3204.7791
3208.9841
3215.9144
3220.2399
3232.1660
3266.3219
3289.6405
Report data
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