GENERAL INFO
Title:
C15
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200621
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C26H35ClNPRuS2
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:
-2758.26340237
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2758.26340237
Eh
Zero-point correction
0.552566
Eh
Thermal correction to Energy
0.587376
Eh
Thermal correction to Enthalpy
0.588321
Eh
Thermal correction to Gibbs Free Energy
0.486012
Eh
Sum of electronic and zero-point Energies
-2757.710836
Eh
Sum of electronic and thermal Energies
-2757.676026
Eh
Sum of electronic and thermal Enthalpies
-2757.675082
Eh
Sum of electronic and thermal Free Energies
-2757.777391
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.9289
41.0979
43.8212
49.4731
52.4573
57.2260
61.8239
64.6475
73.0635
74.6394
81.8037
88.7104
97.8662
107.9396
111.0826
122.3348
129.3523
135.1477
157.5708
171.7375
182.9283
197.6457
208.3933
209.7685
216.0445
220.4002
222.4248
228.5929
245.0467
253.8181
254.3637
256.6149
266.0661
280.8702
285.5551
305.8822
315.5617
329.4866
379.5589
383.4372
396.3745
405.9239
412.5571
417.1016
437.7984
449.6530
467.0892
505.3075
508.0293
516.8808
523.8922
541.1436
623.8026
625.7585
626.2644
631.4637
637.9105
660.6895
671.2011
673.0831
695.5446
706.6644
707.2242
717.1179
718.9130
722.4890
758.3797
759.9861
762.2366
765.4331
767.9894
770.4892
820.8382
861.8929
864.3572
868.3135
881.3885
933.9855
939.4745
940.4964
944.7372
952.0611
985.5578
986.3523
991.1036
992.9016
994.4386
998.7910
1010.4751
1011.7887
1011.9776
1012.7132
1013.4544
1017.1717
1018.4369
1029.5764
1050.6274
1052.2828
1052.6102
1053.3531
1059.1796
1089.1913
1090.2989
1094.1983
1097.4017
1099.9774
1104.0231
1112.5375
1114.7492
1119.6814
1123.4905
1153.5157
1153.5914
1153.9455
1159.4460
1180.8574
1184.2248
1185.9144
1223.1943
1249.4021
1251.4407
1252.3472
1259.7009
1262.5391
1270.1319
1287.3370
1309.7780
1312.8843
1316.1113
1317.8240
1347.7648
1382.1355
1385.3100
1393.2451
1394.8980
1396.7426
1400.3926
1412.7717
1415.0989
1421.7845
1426.7732
1431.7473
1439.7778
1440.8033
1442.8647
1446.4131
1452.7114
1458.4976
1461.1515
1463.8725
1490.8174
1504.8701
1506.9008
1510.0769
1633.5144
1635.7272
1640.2586
1651.6186
1653.3103
1654.9774
1904.6490
3018.5400
3020.5792
3039.2574
3040.9389
3050.1163
3050.4316
3058.0345
3058.6099
3108.4677
3111.0308
3132.3128
3133.6865
3139.3734
3146.1639
3147.4778
3152.6076
3153.9607
3154.6671
3157.8296
3159.9697
3161.0495
3169.6997
3171.0502
3172.1538
3177.3490
3179.7890
3180.6181
3184.3517
3186.3600
3191.5317
3194.3957
3195.7856
3196.1494
3504.0262
Report data
This HTML file