GENERAL INFO
Title:
TS20-21DMF
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192755
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C27H53FeN3O3P2
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:
-2255.92695277
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2563
6.4613
-2.4152
7.2576
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-278.9100
-227.8373
-238.5092
-24.1208
-4.4122
12.0679
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2255.92695277
Eh
Zero-point correction
0.766459
Eh
Thermal correction to Energy
0.835487
Eh
Thermal correction to Enthalpy
0.836669
Eh
Thermal correction to Gibbs Free Energy
0.657683
Eh
Sum of electronic and zero-point Energies
-2255.160494
Eh
Sum of electronic and thermal Energies
-2255.091466
Eh
Sum of electronic and thermal Enthalpies
-2255.090284
Eh
Sum of electronic and thermal Free Energies
-2255.269270
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.7233
10.3762
19.0839
31.9381
35.3904
43.3257
51.8774
55.2145
61.6123
67.1965
70.2255
73.5024
81.1257
84.1203
91.4344
96.7036
101.8245
107.3376
114.5018
123.6195
125.2347
127.0835
137.0706
145.3872
158.5561
158.8125
160.6045
173.7512
185.2981
191.0196
195.7521
200.5722
207.1088
208.7509
219.8889
223.8762
230.1602
230.6592
240.0044
243.5376
252.7886
255.2217
260.2598
264.8035
271.5107
276.0900
278.5249
283.9015
287.0675
292.1686
300.4874
305.5632
311.1908
313.1519
325.5877
347.5696
358.7565
368.2743
379.9327
382.9209
390.2476
397.0602
398.3183
410.6907
421.8249
423.9947
429.3034
437.3797
465.7528
472.4095
488.0952
504.0205
514.9170
540.9764
569.7523
574.5176
606.2625
619.7135
621.0232
630.0478
635.2001
657.1160
659.6961
672.2644
701.5442
703.5125
711.5671
764.9290
770.4003
788.4859
791.9623
832.6478
833.2539
840.2748
882.9617
901.4775
903.1897
904.7335
908.6111
911.1983
912.0655
913.9326
917.6076
919.0583
948.7034
953.0772
961.8848
963.8106
965.4156
966.3530
966.9880
970.0432
979.6370
980.9477
986.7034
994.4451
1017.8361
1021.5386
1025.1928
1029.9293
1044.7490
1050.4967
1054.6762
1079.6882
1081.9519
1086.9109
1107.3668
1116.5064
1119.1353
1125.4371
1128.0361
1130.9876
1133.0544
1141.7220
1141.9746
1161.1595
1170.6924
1172.7041
1173.7137
1175.4357
1176.0552
1186.7467
1194.6624
1225.3596
1229.2073
1240.2212
1248.7156
1249.7959
1253.6986
1262.0749
1276.8039
1280.4533
1300.8564
1301.2356
1302.3114
1306.4967
1317.1012
1322.2337
1343.1384
1346.8744
1361.1793
1368.0200
1371.0871
1371.4841
1373.3825
1380.4434
1382.0115
1383.5637
1388.6174
1390.0730
1391.5120
1403.4215
1406.0092
1418.6666
1419.5750
1421.5613
1424.7273
1432.3127
1433.4217
1435.0000
1435.2329
1435.9404
1438.8316
1439.5307
1440.3848
1446.6970
1450.0215
1450.8331
1451.5611
1452.6245
1453.6235
1456.9398
1458.2633
1460.3253
1463.2591
1464.4050
1465.9464
1469.0739
1470.4217
1471.0448
1494.6608
1499.9145
1514.2263
1619.8960
1630.1519
1678.7376
1713.9554
1904.9555
1989.9257
2832.6939
2969.6255
2973.5042
2976.4052
3002.1075
3005.6648
3008.0069
3010.4764
3013.4395
3015.7215
3018.4346
3020.2391
3020.5500
3022.3388
3025.8512
3026.3104
3026.6614
3028.4725
3028.9566
3029.0796
3058.7380
3063.7537
3079.8414
3084.2092
3089.6501
3094.4293
3095.6480
3097.4070
3097.7789
3098.3543
3098.5781
3102.6004
3103.5229
3104.4609
3104.6030
3105.0532
3107.6188
3110.7363
3117.8273
3118.3228
3119.2897
3121.7358
3125.4284
3132.1401
3138.4704
3145.1099
3160.2221
3169.4095
3174.5909
3192.4484
3301.1047
3545.3550
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2563
6.4613
-2.4152
7.2576
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-278.9100
-227.8373
-238.5092
-24.1208
-4.4122
12.0679
Report data
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