GENERAL INFO
Title:
TS15-16F
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192800
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C24H46FeN2O2P2
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:
-2007.54779297
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0502
6.1149
2.3638
6.8690
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-198.2904
-216.4959
-229.5081
8.9169
9.9977
14.6584
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2007.54779297
Eh
Zero-point correction
0.664808
Eh
Thermal correction to Energy
0.722330
Eh
Thermal correction to Enthalpy
0.723511
Eh
Thermal correction to Gibbs Free Energy
0.573216
Eh
Sum of electronic and zero-point Energies
-2006.882985
Eh
Sum of electronic and thermal Energies
-2006.825463
Eh
Sum of electronic and thermal Enthalpies
-2006.824282
Eh
Sum of electronic and thermal Free Energies
-2006.974577
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-67.0208
23.8975
38.8712
45.2681
49.5046
54.1651
70.8436
75.4619
76.6902
86.1091
96.5020
103.5276
108.8361
111.7083
115.7946
122.9727
127.0245
135.8890
145.2868
156.9772
157.2823
166.5761
178.6868
182.6010
198.5791
208.6076
216.7979
227.0870
228.2599
237.3263
244.7769
248.0601
255.3820
259.0402
269.2444
271.4982
285.3265
290.8260
298.0993
304.8758
313.3739
317.5079
320.6269
325.1499
354.6853
362.4551
368.7284
380.9973
385.1901
391.5877
401.5013
411.1132
425.0903
432.3575
438.1157
460.7953
469.2856
472.7908
508.6482
515.8854
540.7969
565.5328
578.1241
580.8508
610.3771
621.6187
624.1596
627.5073
647.5092
650.3555
699.9789
701.7299
708.6463
742.8492
764.1967
792.4765
806.2907
818.1901
828.0016
829.0543
842.4257
874.2801
882.3892
902.3750
906.8740
907.8919
912.9351
913.7567
915.2633
919.8203
920.3520
948.2051
954.7530
961.6429
962.0525
963.0551
968.0617
968.3202
970.2946
976.5605
977.7125
992.7043
1022.1766
1025.2330
1043.9850
1045.4999
1047.8930
1065.3400
1086.3894
1092.0233
1101.3885
1117.0420
1121.6216
1121.8855
1128.3817
1140.1318
1140.8744
1148.1352
1168.1464
1171.7177
1172.5310
1175.5326
1175.8893
1197.5782
1224.7333
1227.1261
1235.3431
1255.7421
1257.1587
1259.6543
1265.6081
1276.8072
1293.2196
1294.0766
1303.3003
1306.7246
1311.9439
1314.4027
1323.7640
1339.6940
1344.2324
1367.0979
1369.9765
1370.8512
1372.4040
1379.5545
1384.0183
1386.7383
1391.9274
1392.6194
1397.5586
1409.7065
1415.5390
1428.5114
1432.9720
1437.1723
1438.5089
1439.2091
1440.9576
1442.7303
1445.8672
1447.0980
1449.6257
1450.2752
1451.9435
1454.3681
1455.7336
1460.9274
1462.2197
1464.1791
1466.3805
1469.8021
1472.2195
1485.0643
1507.9361
1624.4838
1644.9450
1693.7326
1900.7705
1971.0871
2904.4199
2977.4236
3001.6578
3009.1822
3013.5659
3014.7720
3015.6152
3016.5525
3016.8912
3017.3900
3018.2468
3018.9947
3022.4066
3031.2784
3034.1178
3050.1568
3052.5567
3068.9772
3077.8563
3089.6053
3093.0402
3094.0580
3095.0783
3095.6474
3096.5834
3097.3612
3097.5820
3098.4492
3102.3105
3108.8282
3108.9509
3113.2461
3114.7991
3116.1654
3117.2376
3119.5419
3122.0154
3130.4559
3137.8575
3155.4730
3166.8684
3169.9637
3190.4077
3464.1021
3529.3171
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0502
6.1149
2.3638
6.8690
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-198.2904
-216.4959
-229.5081
8.9169
9.9977
14.6584
Report data
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