GENERAL INFO
Title:
15F
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192804
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:
-2007.56551436
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7423
5.3675
-1.9639
6.8317
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-189.2231
-218.0693
-237.5579
-11.4811
3.7494
19.2051
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2007.56551436
Eh
Zero-point correction
0.668440
Eh
Thermal correction to Energy
0.724974
Eh
Thermal correction to Enthalpy
0.726155
Eh
Thermal correction to Gibbs Free Energy
0.580171
Eh
Sum of electronic and zero-point Energies
-2006.897074
Eh
Sum of electronic and thermal Energies
-2006.840541
Eh
Sum of electronic and thermal Enthalpies
-2006.839359
Eh
Sum of electronic and thermal Free Energies
-2006.985343
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.4521
37.2249
57.7239
64.1938
69.2628
74.0515
82.5258
88.5619
99.4981
106.6952
109.9716
111.7825
118.9882
128.3803
136.3103
153.9648
154.8392
161.9685
168.7400
178.8507
186.9294
198.5039
200.3737
213.6292
215.9686
230.6998
236.3406
238.9025
243.4604
248.5005
250.7568
258.3969
261.2256
275.2601
278.8517
287.5439
293.4587
297.4501
302.6530
309.7172
313.5891
321.9765
330.6089
357.6928
361.0341
367.1915
383.3621
389.1629
393.9466
403.7121
413.2245
430.0251
431.8535
438.3727
472.7696
474.0640
509.9881
520.6465
522.5093
561.8149
572.1490
581.8009
613.7446
615.2253
619.5406
628.3541
649.6454
655.9387
667.1674
701.8043
706.2814
711.6325
742.3826
769.9155
795.7185
803.6399
826.2269
829.4903
849.2054
852.2319
903.4960
905.5052
907.6069
910.8715
913.4625
914.6764
915.4405
916.1906
918.8310
952.6941
962.9543
964.3259
966.8055
967.2563
969.2010
974.2909
979.2688
981.6891
988.4261
994.3617
1003.3270
1016.1617
1024.0806
1046.8719
1049.6571
1053.2293
1091.2234
1092.4978
1104.3763
1112.3137
1116.0469
1121.8423
1125.3567
1128.9058
1144.7627
1147.8622
1169.2753
1171.9027
1172.4925
1174.7726
1176.6623
1185.9233
1195.9296
1223.1916
1228.6929
1251.1526
1256.8513
1258.8424
1264.5904
1268.2189
1284.0954
1284.6593
1294.7596
1302.5690
1305.5960
1312.8826
1316.6362
1323.8022
1344.1371
1359.2398
1366.9907
1369.3980
1374.1639
1376.2802
1380.8712
1383.3880
1384.6931
1387.1950
1394.6419
1399.1860
1411.2631
1416.7684
1424.0209
1428.0617
1430.5794
1434.0975
1436.9982
1438.4077
1441.5229
1442.3656
1445.1548
1448.7279
1449.1368
1449.6969
1452.6328
1454.8468
1457.1221
1459.1548
1462.2212
1465.6426
1468.0240
1468.4497
1492.9348
1509.2880
1518.0834
1579.4991
1643.2397
1656.3743
1945.8085
1980.8966
2753.3300
2808.9729
2840.4328
2993.4480
3000.7009
3010.4072
3010.6454
3013.6538
3015.9555
3016.1607
3020.4374
3021.4963
3023.5148
3027.8089
3029.2584
3033.3789
3040.0926
3046.8396
3062.7357
3076.7654
3083.8357
3089.7060
3089.8961
3094.9708
3096.3548
3098.1648
3100.7466
3101.9872
3104.7852
3107.9009
3108.9382
3110.3174
3113.7849
3114.4520
3115.4118
3119.3548
3132.0823
3134.1534
3148.1929
3163.0145
3168.1869
3176.1898
3180.5913
3194.9257
3520.4649
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7423
5.3675
-1.9639
6.8317
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-189.2231
-218.0693
-237.5579
-11.4811
3.7494
19.2051
Report data
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