GENERAL INFO
Title:
TS15-16DMF
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192751
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C20H46FeN2O2P2
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:
-1855.19511803
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5857
-2.5290
6.2421
8.1479
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.2688
-202.8379
-198.8102
17.1362
9.0264
-2.6047
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1855.19511803
Eh
Zero-point correction
0.638998
Eh
Thermal correction to Energy
0.693252
Eh
Thermal correction to Enthalpy
0.694433
Eh
Thermal correction to Gibbs Free Energy
0.553539
Eh
Sum of electronic and zero-point Energies
-1854.556120
Eh
Sum of electronic and thermal Energies
-1854.501867
Eh
Sum of electronic and thermal Enthalpies
-1854.500685
Eh
Sum of electronic and thermal Free Energies
-1854.641579
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-36.2084
36.8994
47.4875
58.0355
67.0183
76.9224
80.1444
88.9721
98.3763
101.2763
114.5612
116.4141
119.2534
126.0484
133.9497
149.7146
158.5706
161.6261
183.8460
185.1151
188.6534
190.6526
204.1879
217.0107
221.3856
226.7203
228.6067
235.8876
241.5941
251.7174
257.4102
263.8210
269.8908
274.9034
279.1380
284.0156
290.9732
293.5199
297.1953
301.7746
306.8944
312.0990
316.1911
325.5454
357.1179
361.4215
372.2435
382.1642
386.9402
392.3495
402.5131
407.3358
429.3479
434.2328
437.5152
467.8511
470.6698
497.4276
511.3419
515.7376
563.5615
582.2047
593.1805
611.5405
620.9272
626.9930
642.7131
652.1824
695.0496
707.8325
790.2884
799.3936
804.9899
828.1507
903.6037
905.2467
906.9902
908.4029
908.6933
916.1728
918.8980
921.1018
933.8249
952.5131
960.4749
964.5774
966.1058
966.4382
968.9850
970.8128
980.4641
1020.0891
1022.5427
1032.9941
1046.2887
1055.7396
1059.5274
1085.7839
1093.4788
1101.8176
1116.2963
1120.9463
1121.9679
1128.2392
1130.3537
1133.0231
1144.1462
1168.7025
1170.2714
1175.0392
1176.7251
1190.4497
1199.5547
1207.0165
1229.5823
1231.5629
1252.1073
1255.8380
1256.7376
1260.5398
1267.3003
1294.3413
1305.2910
1312.1747
1313.1046
1316.6280
1324.4063
1341.3549
1365.7639
1368.5147
1369.5926
1375.1069
1379.5683
1384.8773
1387.7370
1388.6368
1398.2605
1406.0757
1411.6902
1420.2971
1427.6516
1430.5217
1435.1842
1435.8408
1436.8206
1438.1237
1440.2022
1441.3587
1443.8425
1444.9216
1446.3377
1447.4680
1451.3985
1452.0778
1453.8359
1454.3937
1456.2667
1458.5919
1460.8544
1461.1902
1463.7891
1465.9700
1468.4767
1473.1641
1481.6514
1748.9635
1881.5388
1960.6150
2862.4342
2876.4160
2898.6201
2918.8732
2923.6093
3004.4069
3008.6517
3012.4503
3013.0971
3014.4808
3015.0410
3016.6350
3016.7705
3018.1368
3019.5910
3021.5371
3026.9874
3039.5631
3040.1746
3043.5797
3043.9954
3050.4148
3058.4092
3082.6634
3087.1240
3091.1588
3092.3373
3094.1017
3094.6859
3096.3037
3096.9029
3097.8234
3098.8198
3103.2728
3103.7116
3107.6007
3110.7415
3112.0701
3112.6720
3112.7133
3123.9086
3124.9456
3126.0709
3130.0828
3482.5435
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5857
-2.5290
6.2421
8.1479
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.2688
-202.8379
-198.8102
17.1362
9.0264
-2.6047
Report data
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