GENERAL INFO
Title:
C70
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200566
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C27H35Cl2N2OPRuS
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:
-2988.25825884
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2988.25825884
Eh
Zero-point correction
0.576984
Eh
Thermal correction to Energy
0.612539
Eh
Thermal correction to Enthalpy
0.613483
Eh
Thermal correction to Gibbs Free Energy
0.510667
Eh
Sum of electronic and zero-point Energies
-2987.681275
Eh
Sum of electronic and thermal Energies
-2987.645720
Eh
Sum of electronic and thermal Enthalpies
-2987.644776
Eh
Sum of electronic and thermal Free Energies
-2987.747591
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.6207
33.0470
37.6713
45.9087
54.1085
56.5607
63.7369
71.4317
79.2738
85.6405
94.1565
101.1869
113.1069
116.1054
122.6701
136.0238
145.5943
151.2906
164.3945
188.3512
199.5005
201.4112
209.9328
219.2928
221.1595
229.1734
234.4660
242.9405
254.2919
259.7051
266.5722
269.4996
284.6512
286.3630
293.0350
299.4033
313.9124
332.3048
334.0732
367.9285
371.6860
405.7975
407.3968
413.5038
423.6127
432.4237
436.7037
443.0367
458.1492
463.0463
472.6501
503.1448
509.3907
530.3290
540.3319
544.2585
558.4256
573.1594
625.0734
625.9358
633.1411
661.0624
675.1836
691.0140
702.6483
706.6771
706.9659
710.6126
714.2242
758.4991
763.0423
765.9121
771.8293
796.4955
847.7273
851.6814
860.4690
862.8875
866.1161
887.9186
896.7399
912.7308
914.4268
926.9974
934.4207
938.4006
957.8457
966.3023
976.6701
981.8983
986.3592
994.0898
998.3612
1010.4695
1011.6779
1012.0741
1013.5957
1015.3714
1022.4220
1053.5390
1054.4269
1058.9184
1063.5410
1066.3261
1070.7639
1073.0226
1088.0337
1100.6386
1101.7800
1102.6256
1111.0187
1115.3317
1118.0100
1120.4592
1140.4114
1148.5335
1151.5354
1155.4415
1155.5257
1161.3979
1182.5151
1190.2262
1192.8691
1202.8224
1221.4443
1238.8203
1251.6949
1268.7082
1273.5076
1284.0514
1290.2303
1297.5799
1305.4921
1318.3955
1320.1286
1323.4871
1351.7072
1361.3229
1377.0542
1378.1522
1378.9344
1388.6237
1390.0292
1394.9148
1395.2021
1396.5478
1398.6860
1410.9773
1413.1530
1422.8621
1434.5777
1440.4394
1443.0399
1453.6003
1460.4330
1461.2692
1462.7415
1471.7142
1493.6777
1508.2871
1509.3552
1510.2718
1598.7499
1634.2142
1636.7058
1637.7634
1653.3049
1654.9290
1661.5089
3016.0541
3017.1592
3027.9253
3029.7255
3031.0722
3034.0641
3046.5783
3048.1535
3052.2255
3097.1133
3099.9810
3104.7650
3107.7677
3113.7525
3167.4236
3167.7694
3171.5550
3174.5140
3178.9511
3179.7483
3180.3824
3185.4130
3189.8929
3190.5134
3193.4725
3195.9196
3197.8619
3198.3630
3198.8307
3201.4931
3203.6129
3211.2268
3425.1031
3459.1216
3565.8195
Report data
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