GENERAL INFO
Title:
09DMF
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192763
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C20H46FeN2O2P2
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:
-1855.22648317
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5510
-1.5612
1.0872
1.9806
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.9084
-196.5174
-210.9534
-3.0766
-1.6285
-10.5437
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1855.22648317
Eh
Zero-point correction
0.640434
Eh
Thermal correction to Energy
0.695167
Eh
Thermal correction to Enthalpy
0.696349
Eh
Thermal correction to Gibbs Free Energy
0.552139
Eh
Sum of electronic and zero-point Energies
-1854.586049
Eh
Sum of electronic and thermal Energies
-1854.531316
Eh
Sum of electronic and thermal Enthalpies
-1854.530134
Eh
Sum of electronic and thermal Free Energies
-1854.674344
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.0194
44.4448
51.9109
54.5419
60.6147
66.7987
69.7969
73.8175
83.6336
89.6075
90.2584
98.8126
106.0670
115.3445
131.4665
146.4127
148.5583
165.5725
167.0676
179.3938
202.0337
207.6104
220.9718
225.8857
231.9464
236.1176
240.8175
241.2926
245.1042
249.4486
253.5315
256.9356
264.0916
273.1243
279.6097
282.4076
287.2774
288.8865
298.8957
304.8339
309.1266
315.0351
338.9617
347.7805
359.8037
378.9391
385.6248
388.5206
394.1384
418.1713
424.6943
431.2058
445.2329
457.5156
463.1253
471.4759
508.5796
516.7081
543.4860
553.3943
590.9731
611.9039
628.7793
633.7102
652.9498
655.9303
701.9243
718.0916
739.0761
752.8337
794.9908
822.2834
858.1024
883.5124
902.6651
903.1879
906.3713
908.7933
912.9462
914.7204
920.7529
921.0662
960.4304
962.4894
964.9770
965.9039
971.7161
973.7541
979.7500
1007.2120
1019.0000
1022.2205
1025.5225
1044.4208
1047.3493
1057.6839
1061.1043
1094.8334
1101.5565
1113.0051
1119.8964
1122.7448
1127.7170
1134.9997
1152.1534
1159.9956
1166.2027
1168.7786
1171.1691
1172.9501
1173.9570
1191.5987
1193.7045
1222.5308
1241.5033
1248.5232
1253.1738
1259.7290
1269.4993
1278.8941
1285.9942
1286.7033
1300.9862
1307.5652
1311.3649
1317.6839
1325.4864
1337.7136
1367.7926
1370.1934
1371.3441
1374.3743
1376.9708
1380.6378
1382.4023
1386.8194
1390.9802
1397.5461
1403.1603
1414.1143
1415.5212
1424.1293
1433.3859
1433.7207
1435.0223
1437.7062
1439.9322
1440.2766
1443.2313
1445.6137
1446.0309
1450.4550
1450.9067
1451.0363
1452.7892
1453.1480
1454.5803
1457.4966
1457.8039
1458.3364
1460.0804
1462.6833
1465.1756
1468.2761
1498.5409
1511.3081
1940.8268
2025.0474
2882.6421
2914.7387
2923.0470
2925.9880
2931.2745
2958.9819
2966.4937
2973.6368
3007.4274
3009.8987
3013.9875
3015.5460
3015.6412
3016.2077
3017.2627
3018.4897
3022.7648
3026.1692
3028.1616
3034.2416
3034.6185
3041.0376
3047.3290
3067.3662
3088.2909
3091.5617
3092.9411
3093.1366
3094.3277
3096.3753
3096.7672
3098.8844
3100.2602
3100.5355
3102.9131
3107.6964
3114.3949
3115.4293
3115.6009
3119.6429
3122.9067
3127.5119
3127.9684
3128.2011
3221.2956
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5510
-1.5612
1.0872
1.9806
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.9084
-196.5174
-210.9534
-3.0766
-1.6285
-10.5437
Report data
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