GENERAL INFO
Title:
Adduct_formanilide_ON
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193287
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C24H44FeN2O2P2
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:
-2006.40091564
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7405
6.0848
1.1913
6.2444
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.8590
-210.6062
-228.3055
-4.2747
-4.9859
11.6865
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2006.40091564
Eh
Zero-point correction
0.645070
Eh
Thermal correction to Energy
0.701326
Eh
Thermal correction to Enthalpy
0.702508
Eh
Thermal correction to Gibbs Free Energy
0.555913
Eh
Sum of electronic and zero-point Energies
-2005.755845
Eh
Sum of electronic and thermal Energies
-2005.699590
Eh
Sum of electronic and thermal Enthalpies
-2005.698408
Eh
Sum of electronic and thermal Free Energies
-2005.845003
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3325
45.8978
49.2066
57.9944
59.3524
67.4645
80.0117
86.1436
96.4681
99.1466
107.3812
111.6828
119.7634
132.9191
139.0974
144.8582
154.9839
157.2678
167.6673
170.9497
175.6049
200.8771
206.0337
212.2954
217.8360
226.7239
231.7050
236.4304
243.3177
248.8714
256.8838
259.0843
270.5940
271.1913
275.0078
285.9624
289.4559
297.3284
302.4044
305.8991
314.4390
325.8881
342.3423
361.1054
368.4778
381.7289
385.7604
389.1595
401.1559
409.6347
426.5130
427.6613
432.9755
439.3975
470.8346
473.5748
507.5451
509.3589
520.6487
563.7880
572.2918
588.7890
608.2228
621.3060
622.3617
631.0792
650.3071
655.5485
676.8559
698.5369
708.2907
709.8879
773.0285
776.9847
795.7015
825.5127
831.5467
842.2768
899.4462
902.5043
907.6238
908.6191
909.9929
910.3714
912.7040
916.3596
918.0613
925.4408
949.6343
960.9504
962.1688
964.9959
967.9299
972.6990
974.8767
980.8189
986.5650
989.5256
1000.8646
1018.9841
1023.3252
1027.7855
1047.3055
1048.2985
1055.8734
1089.4136
1091.6819
1108.0867
1113.4570
1119.6165
1120.5367
1125.5698
1132.2715
1141.5461
1151.0044
1165.1856
1170.9467
1172.3001
1176.0711
1177.0538
1199.4435
1230.2708
1239.5757
1256.0815
1257.6650
1259.9369
1264.8734
1276.5400
1292.6397
1301.5192
1302.0467
1304.4115
1307.9189
1316.8511
1329.5533
1347.6931
1354.5991
1361.6174
1365.6689
1369.9893
1371.3852
1374.7909
1380.6826
1384.6286
1386.0601
1391.7224
1392.5010
1409.6637
1413.8715
1428.6123
1429.7836
1432.1405
1436.8148
1439.5431
1441.8033
1442.7872
1443.9227
1448.5126
1448.8696
1452.3639
1454.2340
1454.6756
1456.3085
1458.6072
1460.3737
1463.9439
1466.5626
1467.1897
1469.5785
1478.0160
1511.4373
1630.3756
1638.6140
1677.5752
1910.3069
1972.8379
2901.9247
2998.5338
3010.3833
3012.6777
3015.2864
3016.3768
3016.8406
3019.4557
3021.3068
3023.4087
3023.6937
3028.3441
3029.6793
3033.3810
3046.5840
3050.4144
3062.9463
3067.7571
3089.7577
3091.6777
3093.5700
3093.5845
3095.4911
3095.9893
3098.4688
3098.5992
3101.5335
3106.3512
3109.8520
3113.5137
3114.3416
3116.0952
3120.0930
3121.4528
3128.8056
3130.3139
3135.5270
3159.4872
3171.4389
3178.2932
3192.7571
3218.5932
3315.4212
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7405
6.0848
1.1913
6.2444
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.8590
-210.6062
-228.3055
-4.2747
-4.9859
11.6865
Report data
This HTML file