GENERAL INFO
Title:
Adduct_formanilide_NO
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193295
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:
-2006.39697050
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6623
0.3504
5.1327
5.4065
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-229.7935
-191.0294
-214.7267
14.7565
-8.5994
-1.1039
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2006.39697050
Eh
Zero-point correction
0.643185
Eh
Thermal correction to Energy
0.700275
Eh
Thermal correction to Enthalpy
0.701457
Eh
Thermal correction to Gibbs Free Energy
0.549415
Eh
Sum of electronic and zero-point Energies
-2005.753786
Eh
Sum of electronic and thermal Energies
-2005.696695
Eh
Sum of electronic and thermal Enthalpies
-2005.695514
Eh
Sum of electronic and thermal Free Energies
-2005.847556
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.0736
29.7102
35.2707
39.6540
42.1321
53.9182
61.9604
76.0600
78.2988
85.2207
91.2151
95.1534
102.7658
112.2657
114.5945
128.0100
148.8787
152.4792
161.2348
166.5634
175.0693
186.3838
193.2008
196.2251
212.4076
219.7223
226.5835
236.7470
242.0223
251.3088
257.8866
260.6897
261.4557
265.0948
270.5633
274.3397
287.3557
289.4255
299.2817
304.1524
308.0150
323.1335
351.8090
353.3699
360.4221
378.4474
384.0246
387.9756
396.9761
409.7659
422.1749
430.0745
431.3123
439.8367
464.8761
467.1744
495.0990
504.2276
511.7212
543.0715
574.7176
580.2913
609.0303
620.6512
629.2026
635.1351
654.6154
656.6268
677.9498
698.0379
701.7248
707.7776
765.3152
765.8098
791.8289
832.3274
834.2939
840.4316
887.3806
902.0137
902.7239
904.8648
907.4513
910.4426
912.8099
915.0331
919.2211
920.1627
952.2003
962.8112
963.2164
964.7441
965.9074
969.2694
976.4286
983.5970
984.3647
988.0860
996.9626
1020.2409
1022.3120
1023.7858
1045.5497
1046.6608
1051.2198
1088.2939
1089.0623
1109.5858
1119.6804
1120.4055
1127.2899
1130.3126
1140.9154
1142.8555
1148.8077
1165.0334
1171.2775
1172.8124
1174.6276
1177.0665
1196.2856
1229.7170
1238.6272
1248.2425
1252.9528
1260.9174
1263.4407
1280.3822
1286.4408
1305.0315
1306.2892
1306.3738
1310.3860
1311.0639
1332.8758
1341.9331
1362.4481
1367.4608
1369.5400
1370.5113
1371.3421
1381.0149
1382.9660
1385.8657
1387.6787
1390.6824
1392.5194
1408.3164
1416.3016
1428.0585
1428.9800
1434.3139
1434.4837
1437.4181
1438.1507
1443.1260
1444.9416
1446.9772
1449.2958
1452.9125
1454.1302
1455.8063
1456.1614
1457.8479
1461.0779
1463.2414
1464.3539
1468.0297
1471.3195
1507.0725
1520.3689
1621.1325
1625.3268
1668.5122
1862.7893
1984.6424
2909.0277
2995.6704
2999.3268
3013.3670
3013.6514
3015.6883
3016.0666
3017.1043
3018.0634
3019.5127
3022.4114
3023.4398
3024.7139
3029.9143
3030.7861
3037.0689
3038.5803
3067.0061
3070.6201
3094.8853
3094.9721
3096.3378
3096.3936
3097.2905
3097.3358
3101.4445
3102.1276
3102.9634
3103.3441
3105.3902
3106.5111
3115.7778
3117.8801
3119.5187
3124.4370
3126.7763
3133.2434
3157.6339
3161.9303
3173.4940
3177.1809
3192.2931
3206.9859
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6623
0.3504
5.1327
5.4065
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-229.7935
-191.0294
-214.7267
14.7565
-8.5994
-1.1039
Report data
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