GENERAL INFO
Title:
Adduct_Methyl_iPrPhenol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193293
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C30H57FeNO2P2
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:
-2187.97562134
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.6451
5.5164
5.3206
10.1438
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-247.9754
-235.6393
-252.5970
13.3875
-11.0681
0.9870
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2187.97562134
Eh
Zero-point correction
0.816390
Eh
Thermal correction to Energy
0.885402
Eh
Thermal correction to Enthalpy
0.886584
Eh
Thermal correction to Gibbs Free Energy
0.713436
Eh
Sum of electronic and zero-point Energies
-2187.159232
Eh
Sum of electronic and thermal Energies
-2187.090219
Eh
Sum of electronic and thermal Enthalpies
-2187.089038
Eh
Sum of electronic and thermal Free Energies
-2187.262185
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.6438
37.5089
44.2845
48.2792
51.1009
61.7205
63.5879
70.0930
72.8069
83.1295
88.5459
94.6769
98.9624
102.6191
106.6274
107.1392
113.3446
115.3209
122.6462
131.7025
146.1324
152.8242
159.3420
164.5723
176.2885
176.9898
188.4012
195.5884
200.7583
206.9905
215.9198
223.3688
232.1093
238.0672
243.3868
249.5420
254.2281
256.2960
257.7817
261.7262
262.9062
271.0118
277.1012
282.2700
288.3407
292.2056
297.2974
299.6236
304.5160
306.6023
309.4872
312.9998
317.9153
327.4607
342.7574
356.5026
363.9858
365.4768
385.1835
386.3708
390.8136
400.5371
408.6665
430.6977
432.0372
437.0655
438.0864
469.0788
469.6426
477.1025
497.2487
509.1056
520.6533
546.8562
564.9074
578.9349
583.6354
594.1892
610.2538
623.8549
626.7661
628.7115
633.0939
648.7890
658.4186
696.4984
707.0362
786.0398
796.8951
805.9512
820.1462
824.9712
826.8168
831.1717
866.2195
890.3958
890.9679
903.9149
905.8573
907.2365
908.0605
910.0768
912.3246
915.1598
919.6374
921.6963
922.7725
942.3909
951.1714
953.6439
955.7410
961.3957
962.9028
963.8401
965.4000
967.5991
969.8717
975.7603
981.4002
1005.5481
1016.1187
1019.9753
1025.3861
1043.2125
1044.4840
1053.0557
1081.9456
1092.5753
1093.4476
1107.8984
1113.9424
1117.4582
1120.5033
1126.8438
1128.4854
1132.1603
1140.9828
1145.4729
1168.6975
1170.6735
1175.1234
1176.1847
1180.0617
1193.0192
1195.8319
1227.7228
1242.1260
1245.8421
1246.6395
1251.0467
1255.5280
1259.4408
1267.0026
1279.6053
1286.7640
1304.2684
1305.0767
1308.2075
1309.3376
1314.2923
1318.2616
1339.3826
1340.2711
1348.8924
1357.3920
1361.4191
1368.2888
1368.8858
1369.7111
1372.2805
1373.6751
1377.3859
1380.6996
1381.7034
1382.5188
1385.9927
1388.5015
1391.3417
1392.0378
1392.7444
1416.8550
1418.7133
1430.3903
1432.2854
1433.2477
1435.1314
1435.6422
1435.8546
1436.7578
1437.2700
1438.1030
1439.5589
1440.4102
1442.1574
1446.1093
1446.8902
1448.8235
1449.2514
1450.7495
1451.6316
1452.8984
1453.2307
1455.0112
1456.5659
1458.3517
1460.1004
1461.2135
1464.4849
1466.8547
1469.1690
1474.5475
1481.4087
1491.4959
1606.6211
1661.8651
1916.2888
1980.4790
2995.1457
2999.8919
3000.0958
3007.8668
3008.1124
3009.7739
3010.9413
3011.1742
3011.4932
3015.5542
3016.5418
3017.2901
3017.6664
3021.0139
3022.8528
3026.0282
3028.8338
3029.3405
3036.4455
3039.2405
3053.3651
3065.0118
3069.1033
3074.7695
3077.5145
3082.4712
3085.2789
3088.8629
3089.8245
3089.9116
3090.9927
3091.0031
3093.1062
3093.9007
3095.3322
3095.6079
3097.0951
3097.6980
3098.4157
3100.4064
3100.9596
3102.4479
3105.1383
3108.9431
3109.2422
3114.0333
3114.2712
3114.9960
3116.3663
3117.6340
3122.3274
3130.0784
3130.5145
3137.5642
3138.3298
3398.8428
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.6452
5.5164
5.3206
10.1438
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-247.9754
-235.6393
-252.5970
13.3875
-11.0681
0.9870
Report data
This HTML file