GENERAL INFO
Title:
07DMF
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192761
Program:
Gaussian 09 EM64L-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:
-1855.25148173
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.4491
4.9800
2.5532
7.1494
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.2301
-194.1217
-201.6809
-0.2493
-6.7301
-15.2389
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1855.25148173
Eh
Zero-point correction
0.637916
Eh
Thermal correction to Energy
0.692970
Eh
Thermal correction to Enthalpy
0.694152
Eh
Thermal correction to Gibbs Free Energy
0.548739
Eh
Sum of electronic and zero-point Energies
-1854.613565
Eh
Sum of electronic and thermal Energies
-1854.558511
Eh
Sum of electronic and thermal Enthalpies
-1854.557330
Eh
Sum of electronic and thermal Free Energies
-1854.702743
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.2968
31.1247
38.8505
48.4061
62.4403
77.0024
81.1318
88.3028
97.8249
100.4420
103.0846
110.6106
116.6547
120.6394
123.1999
132.7207
145.7149
153.4150
159.9582
165.3861
185.1750
196.8966
198.2609
209.2025
225.9995
230.6587
237.0602
242.5797
253.2396
258.2250
260.7842
267.6059
272.8719
276.3216
286.8755
293.3955
298.5868
302.9171
309.2708
315.9101
317.3397
320.7664
325.6764
358.6603
363.9043
373.4830
380.7661
381.2597
392.8451
395.6134
407.0307
408.7828
432.6868
442.8874
466.8971
470.1190
501.8444
513.3142
545.4450
584.0087
595.5473
623.0532
632.1940
635.9300
647.5891
650.0581
660.4275
694.0335
703.4722
724.2130
737.5765
785.4417
826.1526
845.4105
880.8282
901.3470
904.8698
905.7877
907.3102
912.0005
914.3439
917.5141
919.6277
953.4199
958.7550
960.4674
963.2887
965.7641
969.2192
978.8694
983.5798
1006.9120
1020.5483
1022.2052
1045.4490
1047.2027
1061.1880
1074.6604
1087.9242
1095.5974
1102.6909
1110.0302
1119.6325
1121.7549
1125.1709
1130.5298
1143.6615
1151.2669
1171.0863
1173.5931
1174.7836
1176.3689
1189.0114
1223.0959
1248.3989
1252.1493
1257.6241
1262.4340
1266.7104
1281.4909
1285.5050
1302.6475
1305.3322
1310.8620
1314.4757
1319.7575
1336.1036
1366.8153
1367.7103
1369.2753
1372.6389
1380.0091
1380.7380
1382.4492
1385.8339
1386.5913
1392.8600
1407.0879
1408.0651
1415.0462
1417.2769
1422.7033
1432.9002
1436.0768
1439.4292
1439.8801
1441.3885
1441.5118
1442.1049
1445.9991
1448.1032
1450.6904
1451.7391
1453.0905
1453.9766
1454.8730
1455.5196
1458.5618
1460.8686
1461.7201
1465.7599
1466.1901
1467.3716
1497.9196
1514.8196
1547.7457
1737.1691
1761.4889
1948.1426
2994.6114
2995.3546
3003.2557
3007.6327
3011.4878
3012.1479
3013.0995
3013.2530
3013.4792
3016.3362
3016.6564
3017.2586
3018.2860
3021.5233
3024.9659
3025.6557
3032.7807
3033.7728
3036.8705
3076.0721
3076.9549
3085.2922
3087.2584
3091.4243
3092.9233
3092.9637
3093.9254
3093.9660
3096.1286
3098.4768
3100.0780
3100.5243
3102.2210
3104.3992
3106.0831
3111.5232
3112.4233
3113.9070
3114.0775
3123.4344
3125.9491
3134.6179
3159.7950
3416.5714
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.4491
4.9800
2.5532
7.1494
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.2301
-194.1217
-201.6809
-0.2493
-6.7301
-15.2389
Report data
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