GENERAL INFO
Title:
TS16-17F
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192777
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C30H51FeN3O2P2
Calculation type:
Geometry optimization TS
Method(s):
RM06
Temperature
373.150 K
Pressure
30.00000 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 (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2293.81262450
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0068
-5.2874
2.2755
5.7562
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-233.3316
-257.7990
-264.3923
13.1290
11.5348
-11.0752
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2293.81262450
Eh
Zero-point correction
0.758630
Eh
Thermal correction to Energy
0.825059
Eh
Thermal correction to Enthalpy
0.826241
Eh
Thermal correction to Gibbs Free Energy
0.656813
Eh
Sum of electronic and zero-point Energies
-2293.053995
Eh
Sum of electronic and thermal Energies
-2292.987565
Eh
Sum of electronic and thermal Enthalpies
-2292.986384
Eh
Sum of electronic and thermal Free Energies
-2293.155811
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1044.2098
18.8761
34.1099
45.5997
47.5971
52.7212
56.1428
61.3112
69.4672
71.2683
79.7489
81.9111
94.6828
98.3509
103.1769
106.5680
107.3923
116.5826
117.6024
120.1548
129.6258
135.9946
154.3498
157.0603
162.7777
172.4685
179.2960
185.6782
202.5605
211.9563
222.6514
223.9301
224.0369
238.6398
241.0418
241.9506
247.0771
249.5464
253.2763
255.0351
257.4825
271.9045
286.8752
288.9850
304.9220
308.9165
313.3069
319.4417
323.4562
325.3868
360.4135
368.5390
379.1914
383.2892
393.2692
400.7750
404.3883
411.7669
418.3553
420.5771
426.4358
431.4926
436.4909
466.4949
471.2216
473.2139
510.3542
517.7742
522.2151
540.7946
555.1429
582.4941
583.3798
615.0925
617.6836
621.0866
622.9359
630.1684
652.4739
655.0854
664.7352
698.7966
699.0308
702.7390
707.8055
717.4516
764.1487
771.7137
780.1907
791.9003
817.3116
828.9832
830.8636
835.1419
839.1807
865.9418
889.4436
901.0500
901.5048
904.8717
908.0396
910.9959
911.4728
911.7520
916.5384
919.8565
949.8244
950.6480
958.7282
961.3432
963.1969
964.1201
964.5574
969.2117
970.3270
974.2730
979.9134
983.2266
991.6545
995.8253
1002.9951
1015.5401
1020.7152
1036.3527
1044.6652
1047.4101
1048.8974
1050.8369
1078.9118
1087.7670
1093.0342
1097.2172
1106.9969
1112.6215
1114.8763
1122.0056
1124.7911
1139.0297
1140.7336
1146.3005
1169.0222
1169.2894
1170.6727
1172.2576
1174.9629
1176.4651
1195.7858
1223.1556
1226.9595
1248.0482
1255.3031
1256.7669
1260.7159
1262.3863
1268.0590
1286.9350
1296.2159
1299.2155
1302.0363
1303.6252
1309.7665
1315.0534
1329.0508
1339.6417
1343.7129
1345.6590
1366.6376
1367.2107
1368.2157
1371.0174
1372.5908
1379.8241
1381.3015
1383.5700
1385.7531
1386.9393
1388.9832
1393.7276
1409.8906
1413.0659
1424.1318
1433.2942
1434.2652
1438.0553
1439.0971
1440.5582
1444.0178
1444.3022
1444.8743
1449.1502
1450.9754
1452.7824
1454.1647
1456.0216
1459.5346
1462.6901
1463.3843
1464.0350
1467.6605
1474.6295
1481.2614
1487.1997
1515.2422
1520.1368
1618.7356
1626.4049
1647.4333
1651.4487
1667.4779
1751.1026
1865.8770
1966.6780
2954.8417
3007.1041
3007.4926
3011.0530
3011.2939
3012.2129
3012.5318
3014.3558
3014.6843
3019.4036
3021.3306
3023.6454
3025.3694
3035.6980
3041.9951
3071.6331
3077.5345
3084.4748
3085.3248
3085.9567
3090.1039
3090.4020
3090.4327
3092.9662
3097.1242
3101.3546
3102.1371
3104.2376
3106.2741
3109.6494
3110.4835
3112.7800
3115.8111
3116.1383
3126.1947
3132.4212
3136.4038
3139.3626
3150.8165
3160.1466
3165.4442
3169.7885
3170.0288
3179.8626
3183.9532
3191.6915
3198.4834
3404.4785
3521.5089
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0068
-5.2874
2.2755
5.7562
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-233.3316
-257.7990
-264.3923
13.1290
11.5348
-11.0752
Report data
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