GENERAL INFO
Title:
/Catalytic_cycle_1 I3_Re_Up_Trans_1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19496
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C30H29N3O2
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1473.66026869
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9491
-5.7138
0.4557
6.9606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.1175
-209.7632
-196.2512
-4.9421
-2.0176
4.1511
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1473.66026869
Eh
Zero-point correction
0.531702
Eh
Thermal correction to Energy
0.561175
Eh
Thermal correction to Enthalpy
0.562120
Eh
Thermal correction to Gibbs Free Energy
0.471494
Eh
Sum of electronic and zero-point Energies
-1473.128566
Eh
Sum of electronic and thermal Energies
-1473.099093
Eh
Sum of electronic and thermal Enthalpies
-1473.098149
Eh
Sum of electronic and thermal Free Energies
-1473.188774
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.0500
25.7223
48.1961
51.3888
56.9405
58.9557
63.6564
68.1478
88.6004
99.2885
101.7025
118.4998
137.8944
147.8639
159.2386
170.2297
180.1614
185.9318
207.2219
215.6130
230.2606
247.3715
255.0888
261.5668
283.5376
286.2838
302.5650
320.7591
333.2034
352.1032
377.1045
403.2636
411.1049
422.0039
445.5168
451.1901
456.0364
478.4266
493.0748
503.2001
511.7375
520.5852
531.0477
538.1943
577.1917
587.0062
592.9222
597.3864
605.8082
614.1969
626.7371
632.9583
666.2466
683.5161
723.7018
727.8998
734.9601
745.5977
758.2358
767.0855
779.3488
798.8536
805.9132
814.8729
831.2916
840.8605
858.8300
879.5099
880.8277
881.7296
892.7188
901.4739
919.4635
927.7895
945.6322
960.1634
963.9749
980.3294
1012.2233
1012.4761
1017.8122
1020.1547
1024.4424
1033.2916
1037.5660
1042.1340
1043.0770
1047.1253
1047.7866
1050.4205
1053.5048
1056.8744
1060.9710
1063.8746
1066.2510
1094.0146
1107.2963
1116.2010
1131.7114
1142.0116
1151.1310
1155.2878
1176.6490
1183.9060
1191.3041
1199.0326
1208.2790
1215.6669
1223.4119
1235.3157
1257.8930
1259.6697
1269.2159
1272.9881
1287.2309
1291.4549
1299.9721
1321.8217
1333.0608
1337.1467
1338.5730
1356.5635
1365.8952
1371.2882
1374.2781
1374.3624
1390.3377
1398.3954
1403.2239
1406.2590
1415.8355
1435.1412
1438.8689
1443.3747
1446.2905
1451.5347
1456.2228
1459.6191
1463.7523
1466.4913
1477.8971
1489.7649
1507.3301
1507.8822
1527.9727
1530.0747
1533.6286
1537.2804
1572.8233
1673.4950
1681.4490
1687.1833
1696.1874
1696.8691
1699.4913
1703.5620
1743.2131
3025.6101
3058.5784
3063.3477
3065.0131
3069.6438
3083.8721
3102.2125
3138.0471
3139.4537
3144.9279
3147.8539
3150.8972
3160.8864
3172.3193
3174.1485
3176.6358
3182.8578
3187.3162
3187.8109
3201.0762
3203.3203
3207.3728
3210.3248
3213.4269
3214.9169
3221.4382
3223.3114
3228.3961
3233.6503
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9491
-5.7138
0.4557
6.9606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.1175
-209.7632
-196.2513
-4.9421
-2.0176
4.1511
Report data
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