GENERAL INFO
Title:
21F
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192798
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C31H53FeN3O3P2
Calculation type:
Geometry optimization Minimum
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:
-2408.26890842
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.4561
-1.6994
-0.0906
8.6256
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-280.7254
-253.2077
-272.4662
-10.6821
32.1021
1.2846
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2408.26890842
Eh
Zero-point correction
0.792206
Eh
Thermal correction to Energy
0.864642
Eh
Thermal correction to Enthalpy
0.865824
Eh
Thermal correction to Gibbs Free Energy
0.679518
Eh
Sum of electronic and zero-point Energies
-2407.476702
Eh
Sum of electronic and thermal Energies
-2407.404267
Eh
Sum of electronic and thermal Enthalpies
-2407.403085
Eh
Sum of electronic and thermal Free Energies
-2407.589390
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.1645
23.7668
28.2367
28.4640
30.9544
38.7647
45.0057
48.4034
57.3925
62.5895
67.4911
68.6128
76.7607
85.2031
85.6516
100.7823
104.2821
106.7980
111.4061
114.6058
122.7838
130.0081
134.2927
139.9867
149.1390
157.8565
169.3000
177.1975
180.9429
183.1469
193.2215
200.2595
203.6955
218.8965
226.3988
231.0153
231.2076
237.9073
241.6527
244.8141
248.7531
261.3410
266.9232
275.1667
279.0852
284.3087
285.5440
288.8144
294.4811
302.8677
304.6340
310.3144
315.0386
325.5337
329.9586
357.8058
364.5967
379.3060
381.6759
390.0933
397.8081
410.2527
414.6919
416.7503
423.8243
425.6113
432.4447
439.3570
467.7341
470.4752
493.5470
503.4313
503.9203
518.1214
531.2666
537.5485
541.7623
562.6568
572.6708
592.4921
600.7674
620.6284
624.4751
627.8174
634.4641
657.5130
661.4777
673.0655
698.8817
701.7874
702.8014
714.4724
747.6672
759.4879
764.3897
795.6365
814.9141
828.7999
832.0429
834.1317
837.1910
849.8040
883.5437
887.3081
903.5661
907.2245
907.8073
909.0373
912.7333
913.6830
916.1205
917.1347
920.8355
955.3348
962.5069
965.4509
966.1166
967.6100
968.3222
969.6652
970.1550
979.8621
982.2537
985.4248
988.7747
996.1320
999.2876
1022.4393
1024.9696
1031.7522
1047.1979
1047.7296
1049.0891
1054.7140
1081.3701
1082.1841
1093.0486
1104.8631
1115.9420
1118.9620
1123.4241
1128.3067
1131.2101
1142.7960
1143.6488
1144.0987
1156.4316
1166.5954
1169.3448
1170.7613
1171.9505
1173.0742
1177.0383
1178.5811
1197.8471
1227.4196
1233.4658
1249.2262
1251.7309
1254.5503
1265.3096
1270.8927
1286.9199
1297.7891
1305.9430
1308.0536
1308.6193
1311.5262
1312.8586
1314.3276
1335.0814
1338.0774
1343.0142
1362.4474
1369.8387
1371.4816
1371.6328
1374.0271
1376.4092
1383.7268
1383.7804
1385.0348
1386.0891
1389.7732
1392.5699
1414.4973
1417.9887
1424.8124
1436.1766
1436.8594
1437.1515
1440.1979
1443.8521
1445.1501
1447.1139
1451.4650
1453.2532
1453.8672
1454.8365
1456.4856
1458.0026
1459.2311
1461.1015
1462.2331
1464.5307
1467.9310
1472.3587
1480.1728
1490.4401
1493.5388
1517.6028
1524.2020
1621.9860
1625.0445
1630.7133
1646.8488
1664.4599
1673.0609
1732.3074
1920.5267
1995.2438
2857.5298
2929.2422
2997.4008
3006.5978
3014.2309
3015.6109
3017.6209
3018.2340
3019.0175
3021.6566
3024.6580
3025.0264
3026.4327
3026.9782
3030.9311
3034.7428
3038.7358
3052.0429
3053.0819
3071.3466
3083.4700
3087.8653
3092.9821
3095.5646
3097.2000
3097.7344
3098.8315
3099.2346
3100.0722
3101.8873
3105.6913
3108.8389
3114.7056
3115.7135
3117.2166
3119.3880
3122.2860
3129.5406
3131.6489
3158.8271
3160.9137
3161.0967
3167.5422
3172.5007
3175.7826
3177.2197
3181.2309
3191.3712
3197.2868
3257.9699
3328.3903
3620.1647
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.4561
-1.6994
-0.0906
8.6256
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-280.7254
-253.2077
-272.4662
-10.6821
32.1021
1.2846
Report data
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