GENERAL INFO
Title:
C67
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200569
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C29H39Cl2N2O3PRuS
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:
-3217.11281185
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3217.11281185
Eh
Zero-point correction
0.641709
Eh
Thermal correction to Energy
0.682528
Eh
Thermal correction to Enthalpy
0.683472
Eh
Thermal correction to Gibbs Free Energy
0.568735
Eh
Sum of electronic and zero-point Energies
-3216.471103
Eh
Sum of electronic and thermal Energies
-3216.430284
Eh
Sum of electronic and thermal Enthalpies
-3216.429340
Eh
Sum of electronic and thermal Free Energies
-3216.544077
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.6677
23.4999
31.1708
42.8254
49.4698
51.8012
55.9731
64.4481
68.7516
76.9817
85.7419
92.2543
97.2675
99.3317
106.7870
114.0030
115.5689
131.6788
138.6934
148.4104
156.1739
161.1359
165.5324
173.2596
184.7392
193.8999
200.3044
202.3571
208.5463
216.0600
226.3496
248.9761
253.4119
254.0178
258.9465
264.5203
276.3220
281.7917
286.0996
291.7077
304.1693
310.1730
313.2982
327.5326
333.3814
347.1440
349.3162
369.9646
372.3113
408.2562
413.9372
423.4413
424.4146
428.3557
432.8715
445.5477
454.9512
467.3179
475.6414
505.5632
508.6727
514.6168
529.1554
536.7701
541.0055
547.5374
556.5593
572.8699
627.7398
632.5391
640.2713
652.0602
652.9100
660.5946
673.7021
697.9705
702.8028
736.9536
741.3060
764.3333
772.0195
796.6840
813.0540
816.3549
825.6303
826.3082
837.3129
844.6425
847.9991
862.3192
865.4284
884.3270
897.5765
912.5928
915.0612
933.1054
946.3750
955.8460
957.0732
967.3015
975.6431
978.5996
980.4725
987.4814
996.1629
1013.1946
1018.9642
1020.2627
1020.4871
1044.2543
1045.5091
1056.8426
1062.4325
1064.8123
1070.0488
1071.7317
1086.4240
1103.3360
1109.3742
1112.1562
1118.1259
1120.1852
1132.0733
1136.3194
1138.6498
1146.2621
1149.6894
1160.4917
1163.2847
1164.2798
1180.0152
1189.9724
1193.0666
1196.8253
1199.9553
1203.0158
1223.4112
1236.6046
1250.5634
1266.0619
1272.8553
1282.4097
1288.8141
1296.7077
1302.7504
1304.2835
1306.5097
1313.2901
1314.7883
1316.9088
1351.7320
1360.4295
1375.9150
1376.3195
1377.5244
1383.1849
1384.7796
1386.4871
1387.5738
1389.1516
1396.0140
1409.7640
1413.9457
1422.3832
1435.1430
1440.4613
1440.7758
1442.8270
1443.0689
1450.1716
1451.0335
1453.6114
1457.5471
1457.9532
1461.2320
1462.2204
1463.4679
1470.6077
1490.6611
1506.3910
1539.4929
1541.1396
1599.2768
1626.0862
1627.8158
1634.2860
1659.8840
1668.0655
1670.2287
3010.7225
3011.8831
3016.5790
3018.0667
3026.0099
3030.3829
3031.2911
3034.4898
3046.5434
3048.3581
3051.3903
3096.3537
3102.7412
3103.9681
3107.2280
3114.7619
3116.0889
3117.5001
3166.2217
3176.9096
3178.7056
3178.9258
3180.1880
3180.2739
3186.5907
3189.0174
3189.5348
3191.8528
3196.9182
3197.8200
3199.5592
3200.8404
3204.3641
3209.6777
3211.6213
3213.4314
3429.6880
3458.8660
3567.8690
Report data
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