GENERAL INFO
Title:
21DMF
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192757
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C27H53FeN3O3P2
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:
-2255.92882216
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2579
4.0865
-4.2561
6.3176
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-282.4234
-209.3663
-246.8039
-11.9038
-0.5352
4.1357
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2255.92882216
Eh
Zero-point correction
0.767251
Eh
Thermal correction to Energy
0.836994
Eh
Thermal correction to Enthalpy
0.838176
Eh
Thermal correction to Gibbs Free Energy
0.658707
Eh
Sum of electronic and zero-point Energies
-2255.161571
Eh
Sum of electronic and thermal Energies
-2255.091828
Eh
Sum of electronic and thermal Enthalpies
-2255.090646
Eh
Sum of electronic and thermal Free Energies
-2255.270115
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.9358
27.0755
37.2989
42.0506
48.6260
51.0517
55.7559
59.5810
61.7756
65.6074
72.0127
81.4329
83.7630
85.5779
101.0889
105.9743
106.3663
111.9312
115.0745
119.0425
122.8734
133.8442
141.4369
146.1575
151.2108
155.5208
158.2929
173.1917
184.7602
187.8325
190.4544
196.1214
214.7315
222.6212
227.0685
230.3242
237.1388
240.6266
244.3744
249.3477
255.2731
263.4374
268.2438
271.0012
275.8487
278.3111
284.0857
289.9782
290.5173
295.8811
305.5510
315.2540
318.9307
325.2679
331.1188
335.6962
358.6543
364.5347
381.1279
384.5078
389.8511
395.9987
397.0878
413.3133
421.8806
424.7504
429.3539
437.2791
466.1720
469.1528
490.3383
503.2882
517.1112
544.7372
571.3624
576.3880
586.4904
611.8088
620.6523
630.5974
635.8376
657.3834
661.3652
675.5128
699.3505
704.8983
708.5820
764.7827
766.1360
783.8458
798.8699
836.9851
837.1210
838.1707
886.4636
904.6276
906.2954
908.7738
909.5304
912.0469
913.8583
918.1894
918.7942
921.4772
951.9253
952.8988
962.9657
963.4295
965.1998
967.7841
968.5297
970.7240
978.7618
983.3154
984.1131
996.2247
1017.6346
1022.0711
1026.6497
1033.9491
1047.1981
1051.0435
1057.1420
1078.8925
1082.7249
1090.2897
1104.8563
1110.0241
1116.7251
1117.9091
1123.1789
1129.6325
1134.4134
1140.4741
1142.0964
1166.0126
1169.1511
1171.6515
1172.1570
1175.1492
1176.1732
1190.3200
1193.4674
1225.1375
1233.4258
1243.0061
1248.0771
1250.8840
1255.2440
1274.6564
1277.5230
1287.2675
1290.1635
1303.1959
1305.2178
1305.7732
1326.1570
1329.9561
1338.6004
1342.7995
1361.2199
1369.2845
1370.7350
1372.8891
1375.0821
1383.1748
1383.3727
1383.9234
1386.3544
1389.1416
1391.7249
1405.7560
1415.6904
1418.6126
1421.3219
1422.8060
1423.6704
1435.1810
1436.0837
1436.6466
1438.0584
1438.0929
1441.0629
1443.9342
1445.4028
1446.7396
1448.7493
1450.8596
1451.9743
1454.5734
1456.0011
1456.8822
1457.9348
1460.1219
1460.8881
1463.7744
1466.4048
1468.4498
1470.0600
1473.7131
1486.9876
1503.9687
1516.3487
1620.6652
1622.4404
1669.8822
1730.5631
1899.4173
1990.2157
2857.2425
2954.2206
2956.9570
3004.5429
3006.3522
3008.6391
3010.7350
3013.2756
3015.4043
3015.9216
3017.0412
3018.3045
3022.4556
3023.5867
3027.4813
3027.5172
3028.6040
3029.2935
3030.6047
3044.6378
3049.4062
3053.2597
3080.2431
3084.4588
3087.2456
3093.9238
3094.6449
3095.9081
3096.0871
3097.8179
3097.9139
3099.5419
3100.7666
3101.1163
3101.8470
3102.2684
3106.3437
3112.5726
3117.7068
3117.9844
3120.7389
3123.0358
3124.2493
3127.8472
3133.6722
3157.2342
3159.0896
3171.1567
3173.6655
3191.8891
3304.3675
3537.1782
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2579
4.0865
-4.2561
6.3176
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-282.4234
-209.3663
-246.8039
-11.9038
-0.5352
4.1357
Report data
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