GENERAL INFO
Title:
14F
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192802
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:
-2007.57055818
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7418
0.3901
6.4809
6.5348
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-236.4530
-185.5319
-223.9205
-1.0458
-4.4890
0.6098
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2007.57055818
Eh
Zero-point correction
0.667338
Eh
Thermal correction to Energy
0.724553
Eh
Thermal correction to Enthalpy
0.725735
Eh
Thermal correction to Gibbs Free Energy
0.575181
Eh
Sum of electronic and zero-point Energies
-2006.903220
Eh
Sum of electronic and thermal Energies
-2006.846005
Eh
Sum of electronic and thermal Enthalpies
-2006.844823
Eh
Sum of electronic and thermal Free Energies
-2006.995377
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1336
18.1735
41.3403
46.3747
50.3410
66.2800
81.3847
87.8855
92.1860
95.1766
107.0453
112.3800
114.7447
117.3395
121.6258
139.3244
147.9847
154.4091
157.1857
167.6844
187.2459
189.6638
195.0255
219.1472
226.1061
230.4780
233.3022
241.4627
249.1943
254.1424
260.1834
263.5084
273.9478
276.9934
284.1123
288.6086
297.5891
299.6292
304.5678
313.0896
315.5993
324.6062
352.7330
361.1269
364.1552
375.9975
384.3144
385.6392
388.3293
398.8130
414.3584
417.0185
421.0355
431.5321
439.1839
461.7619
469.6735
504.3703
512.2956
516.9628
578.0423
588.9118
605.5257
607.2343
621.3403
627.2680
634.6482
644.7002
648.4845
654.4193
693.4278
697.5176
703.4739
751.5458
755.7561
788.7138
818.1741
827.0694
840.8924
865.7010
872.0933
903.8733
905.3554
907.7054
907.8197
913.2762
918.9002
922.3901
922.8729
945.1733
962.7713
963.8608
964.1323
966.1405
967.6853
970.3450
972.7187
977.3132
979.4202
980.5594
993.5339
1023.7485
1025.8146
1047.1439
1048.1084
1051.1627
1080.1315
1085.8728
1098.3649
1102.0340
1110.6624
1119.9537
1121.6786
1130.6881
1134.6550
1142.2253
1144.0041
1170.9455
1173.0975
1173.9936
1178.2515
1178.4543
1194.0622
1216.9632
1225.7328
1249.8600
1254.1739
1256.2227
1257.7217
1264.7484
1277.8113
1284.3681
1288.8273
1306.9947
1308.3676
1311.6182
1311.9121
1323.2280
1328.0280
1343.8888
1367.1764
1368.8505
1371.3077
1371.4521
1371.7873
1381.1050
1382.5839
1387.4517
1388.3591
1392.9007
1394.6744
1410.4968
1418.8638
1420.3896
1436.6929
1437.1596
1438.7474
1440.7535
1442.5970
1446.0249
1447.1808
1449.9459
1452.4365
1453.7719
1456.1836
1456.8534
1459.8763
1462.0829
1463.1732
1464.3929
1466.5362
1468.3340
1474.0961
1480.3048
1495.6506
1525.6753
1633.8694
1660.5266
1833.6556
1974.3238
2813.8635
2887.5250
2998.1059
3002.4280
3010.8216
3012.0038
3013.7480
3014.6753
3015.0359
3015.6440
3020.8165
3021.2852
3023.4042
3031.7860
3036.8774
3038.2954
3041.6776
3043.5839
3077.6532
3080.2418
3092.0845
3093.1978
3093.2888
3094.4457
3094.8505
3095.3199
3097.8358
3100.7664
3101.4422
3102.2322
3106.2253
3106.5876
3112.5141
3113.8848
3115.7160
3118.0592
3119.8440
3129.1893
3154.8125
3169.0496
3177.0133
3188.9293
3196.9933
3363.8807
3562.9402
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7418
0.3901
6.4809
6.5348
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-236.4530
-185.5319
-223.9205
-1.0458
-4.4890
0.6098
Report data
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