GENERAL INFO
Title:
TS07-08F
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192792
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:
-2007.56202517
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9980
3.9578
2.3935
5.0384
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-193.7908
-208.4349
-231.2913
-12.7575
0.5121
11.6372
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2007.56202517
Eh
Zero-point correction
0.661895
Eh
Thermal correction to Energy
0.718819
Eh
Thermal correction to Enthalpy
0.720001
Eh
Thermal correction to Gibbs Free Energy
0.570949
Eh
Sum of electronic and zero-point Energies
-2006.900130
Eh
Sum of electronic and thermal Energies
-2006.843206
Eh
Sum of electronic and thermal Enthalpies
-2006.842024
Eh
Sum of electronic and thermal Free Energies
-2006.991076
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-411.3863
22.1290
35.5861
39.2176
43.9289
52.5050
59.8445
71.8759
75.8670
87.8853
90.4970
100.9992
109.6864
113.8642
116.6940
132.1462
138.2914
149.8814
153.3648
172.5216
180.7300
190.0372
196.3746
214.1007
216.6218
220.9812
228.5081
236.4220
243.5515
248.8827
253.1115
260.4435
268.3040
271.1334
279.1130
284.3081
295.4331
296.2000
305.0294
314.0638
320.4007
325.9376
336.2584
360.1079
369.9188
381.7491
386.3664
393.7710
394.9316
403.4602
411.2030
429.2332
431.9729
438.7142
441.6059
462.4706
470.8736
472.3771
505.6025
512.2017
515.6947
559.0416
576.7690
597.0211
609.1000
622.5142
627.7292
635.1995
644.3948
651.8718
657.5866
689.8733
693.9703
707.9392
731.9356
749.3243
775.0958
791.8401
813.4617
828.6265
871.0937
882.4714
905.9107
906.0606
909.3679
909.8462
910.8054
913.9275
914.8661
919.9141
951.1918
961.4044
962.9791
964.1492
964.5968
967.4102
968.2888
972.5120
980.5142
983.6450
989.5957
997.3657
1010.9206
1017.7723
1021.3197
1047.2544
1050.7088
1052.7884
1089.3446
1098.7318
1107.6173
1113.5818
1119.4032
1124.3535
1126.7690
1141.2812
1146.4948
1147.8404
1170.0721
1172.0700
1174.7782
1176.3862
1177.8395
1182.8366
1194.5574
1226.3746
1248.3843
1251.6354
1258.2119
1261.1736
1265.1115
1280.0552
1289.0040
1300.2306
1307.0810
1307.4708
1310.5616
1324.6883
1330.8669
1340.8696
1358.0911
1368.6126
1371.1636
1373.4997
1374.6530
1376.0009
1382.0602
1382.8709
1384.5115
1388.9230
1389.4873
1396.4154
1409.3337
1413.7094
1435.3495
1436.4883
1438.1085
1441.5327
1444.4630
1445.2052
1446.9876
1450.2263
1450.8101
1453.9436
1454.9023
1457.2784
1457.6334
1460.8182
1463.6605
1464.9319
1466.6282
1469.9983
1477.9397
1495.2099
1512.2389
1550.9263
1633.1687
1643.6538
1671.4273
1806.2707
1957.8905
2963.1024
3000.5410
3006.1776
3012.5025
3013.6241
3014.8941
3016.3073
3016.3856
3017.5443
3018.5408
3019.9514
3021.1440
3022.5688
3026.4612
3028.5483
3045.5972
3061.4551
3070.9439
3085.6409
3088.4716
3092.0120
3092.3916
3095.3299
3095.9615
3096.1451
3096.2295
3098.6948
3100.3260
3107.5294
3111.5157
3113.6348
3114.8068
3115.6542
3120.6889
3122.1772
3126.5729
3127.6174
3160.3915
3174.0537
3179.0021
3196.3036
3201.8963
3222.7474
3596.7723
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9980
3.9578
2.3935
5.0384
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-193.7908
-208.4349
-231.2913
-12.7575
0.5121
11.6372
Report data
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