GENERAL INFO
Title:
C31
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200605
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C37H39Cl2N3P2Ru
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:
-3294.18707056
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3294.18707056
Eh
Zero-point correction
0.679761
Eh
Thermal correction to Energy
0.722821
Eh
Thermal correction to Enthalpy
0.723766
Eh
Thermal correction to Gibbs Free Energy
0.603381
Eh
Sum of electronic and zero-point Energies
-3293.507309
Eh
Sum of electronic and thermal Energies
-3293.464249
Eh
Sum of electronic and thermal Enthalpies
-3293.463305
Eh
Sum of electronic and thermal Free Energies
-3293.583690
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.9214
26.2781
26.6681
34.2532
37.7281
42.5137
43.9191
53.2616
55.9904
58.9833
63.5933
74.5116
76.5219
81.2292
100.8124
117.3236
120.5393
125.4046
129.2514
143.6412
146.3843
148.9784
152.7280
161.0197
165.6991
168.5672
178.4527
192.2394
216.0178
220.5069
227.4366
233.7250
236.2014
241.9939
246.2312
251.9265
255.9762
261.5931
268.6122
282.4744
288.2141
297.0590
302.0722
315.9665
320.5598
336.5506
341.7873
353.1797
369.3658
399.8280
404.8726
405.1042
412.3469
412.4729
418.1972
427.6583
448.0157
448.4545
456.6430
494.3411
497.4736
501.8463
516.8675
529.4667
543.6885
550.0023
578.5800
595.2301
609.2535
624.1617
625.3422
625.8122
625.9169
642.7310
662.9739
673.1299
687.2377
702.4875
705.4049
709.7247
712.3024
713.4756
717.2043
717.8619
720.9961
747.6699
756.0429
758.8317
763.6567
764.4525
774.1382
787.1198
813.9051
830.8839
838.1882
851.0893
852.1358
852.3069
859.1595
862.1627
922.8275
925.1834
929.1497
932.0760
935.3646
952.1823
954.5610
981.2641
982.8117
986.6088
987.8187
991.3571
994.8986
1005.4144
1011.4229
1011.9931
1012.4399
1013.6091
1013.9118
1014.0423
1016.9792
1017.0735
1025.7839
1037.8242
1041.5093
1051.5272
1053.0859
1054.7387
1054.8014
1062.9252
1092.2210
1093.6318
1096.0614
1100.6470
1104.1208
1104.4995
1116.0661
1116.5748
1124.8606
1126.6224
1128.7928
1130.8231
1133.3055
1137.5647
1147.3827
1152.6652
1153.7174
1154.7708
1155.8666
1159.0743
1179.4297
1182.7032
1192.0768
1192.6169
1200.6301
1210.8978
1244.5879
1245.4890
1260.9949
1293.0183
1310.2620
1311.9226
1316.9454
1319.6925
1320.9977
1327.0995
1334.6460
1344.8333
1389.9998
1392.8071
1394.9014
1395.3424
1396.5418
1396.6280
1397.1299
1402.4214
1411.2217
1414.4002
1429.5236
1436.7888
1437.3696
1441.1486
1453.4088
1453.8341
1460.2440
1460.9343
1462.1223
1463.2309
1463.6386
1471.6018
1498.0906
1509.1695
1510.0253
1510.3714
1510.5854
1514.1828
1539.2446
1635.2415
1637.0393
1640.6470
1641.3516
1653.9723
1654.2248
1656.0999
1656.9660
1672.0293
1684.2811
3014.4762
3014.7773
3029.3107
3030.0262
3055.0806
3061.8515
3102.4030
3106.4023
3128.6332
3131.6768
3140.8818
3143.4185
3161.0137
3164.9239
3168.1016
3170.7173
3172.6884
3173.7330
3174.1319
3178.2400
3179.3170
3180.3533
3181.9475
3182.7850
3185.3150
3187.4551
3188.6221
3190.8054
3191.1769
3195.4732
3196.6848
3196.8423
3197.9553
3199.6346
3204.7337
3214.3661
3224.4899
3232.4834
3442.0022
Report data
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