GENERAL INFO
Title:
07F
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192788
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C24H46FeN2O2P2
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:
-2007.57755892
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3549
-0.7556
4.9246
6.0065
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.8277
-204.7329
-229.6110
-11.2231
5.2622
10.2866
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2007.57755892
Eh
Zero-point correction
0.663304
Eh
Thermal correction to Energy
0.721135
Eh
Thermal correction to Enthalpy
0.722316
Eh
Thermal correction to Gibbs Free Energy
0.570329
Eh
Sum of electronic and zero-point Energies
-2006.914255
Eh
Sum of electronic and thermal Energies
-2006.856424
Eh
Sum of electronic and thermal Enthalpies
-2006.855243
Eh
Sum of electronic and thermal Free Energies
-2007.007230
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.4017
29.2808
37.4481
43.1034
50.0489
54.1583
59.7467
73.7906
78.1899
87.0625
93.7024
99.7485
108.4920
116.7169
119.8118
123.6266
132.0775
151.6494
160.9479
166.0182
178.4534
192.8106
202.2791
205.0984
206.6411
233.5000
234.6149
244.7079
245.3908
250.6408
260.5645
262.6206
280.0380
282.1222
283.5312
290.1813
296.1845
301.1620
303.0100
306.8737
313.9841
314.3597
322.7936
358.8005
366.5815
380.5613
384.8941
395.2352
395.8847
401.4643
408.5037
412.3491
430.4418
440.9220
458.7424
468.2056
471.8350
503.2550
514.0673
515.9054
553.2609
567.0609
599.9247
608.9261
622.2288
634.6837
638.8149
645.0042
648.0550
655.2557
658.2124
693.6906
694.7824
703.2348
739.4573
753.7279
755.8270
790.6497
828.2531
831.4905
836.8095
887.2254
900.6793
905.4968
906.7770
908.1222
910.9290
913.3158
914.2602
916.4433
921.9135
951.7610
959.5292
964.5079
966.8464
968.8307
970.6294
971.2504
974.3275
983.9385
991.6320
1004.8658
1015.3245
1018.6435
1020.8601
1044.8188
1046.0634
1052.0036
1066.3778
1086.8038
1102.1178
1109.2473
1119.0639
1120.5822
1126.7727
1129.1478
1144.5420
1148.8601
1172.5637
1173.0047
1176.0507
1176.4164
1179.4857
1188.9709
1224.6637
1228.8914
1245.9813
1251.0110
1254.0477
1258.7018
1268.0497
1281.3048
1300.4033
1305.4062
1306.7188
1309.4013
1314.8823
1317.8349
1328.8258
1333.3125
1367.6422
1370.5565
1371.3110
1373.5602
1373.8034
1380.4672
1383.9281
1385.3128
1387.9643
1388.9245
1398.9450
1415.0095
1419.8947
1435.9977
1436.1574
1440.9373
1442.4962
1445.2980
1446.5652
1449.2206
1450.1657
1452.3770
1454.2007
1454.9973
1456.8664
1457.3321
1459.6510
1460.6888
1462.3540
1464.0964
1466.3263
1469.7023
1487.2189
1507.9743
1536.7880
1553.6837
1655.4641
1663.4527
1753.8427
1758.4859
1949.4034
2994.5546
2995.9959
3005.9406
3009.3239
3013.0378
3013.3587
3014.6603
3016.2726
3016.7339
3018.4812
3021.5295
3028.3508
3031.2539
3033.8313
3037.0514
3037.4053
3043.3166
3077.9293
3084.2072
3084.7141
3087.1801
3093.4102
3093.6018
3093.9875
3095.5152
3097.4569
3099.2488
3100.3128
3103.8776
3105.2710
3106.3001
3111.3457
3114.1666
3115.1298
3117.7536
3124.4966
3126.0388
3170.2403
3181.3581
3189.6795
3200.8295
3205.8522
3454.9677
3570.9097
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3549
-0.7556
4.9246
6.0065
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.8277
-204.7329
-229.6110
-11.2231
5.2622
10.2866
Report data
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