GENERAL INFO
Title:
/Catalytic_cycle_3 T4Anti_Re_Down_Trans_3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19414
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C43H38BrN3O3
Calculation type:
Single point TS
Method(s):
RM062X - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
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:
-4622.89007700
Eh
Zero-point correction
0.716763
Eh
Thermal correction to Energy
0.758902
Eh
Thermal correction to Enthalpy
0.759846
Eh
Thermal correction to Gibbs Free Energy
0.640390
Eh
Sum of electronic and zero-point Energies
-4622.173314
Eh
Sum of electronic and thermal Energies
-4622.131175
Eh
Sum of electronic and thermal Enthalpies
-4622.130231
Eh
Sum of electronic and thermal Free Energies
-4622.249687
Eh
Energy
Value
Units
IR spectrum
Selected frequency:
.... select ....
Base
-386.2571
13.8088
19.9956
26.4077
32.7979
36.5012
43.2592
46.5961
52.4404
53.5093
61.4251
67.1914
72.3623
83.9608
90.4311
96.1914
101.7325
106.7778
111.6969
121.1680
128.0678
140.7646
152.0981
155.2347
172.8105
182.6553
192.8342
201.2440
207.4313
214.4219
221.0890
224.1329
246.8245
249.4655
250.8329
261.3609
261.9863
280.3943
283.7434
299.9955
308.0930
321.9836
328.3556
339.4267
354.6989
364.0412
377.4015
385.7444
405.7742
412.8826
418.6065
421.2255
426.4099
435.5185
456.6643
460.6116
470.9096
486.9026
499.9218
507.6645
516.1509
521.0459
529.5200
532.5394
536.7599
542.5627
568.4117
582.1737
589.1906
594.5770
604.7438
616.6980
622.7483
629.1742
633.1732
639.4380
647.7446
654.0869
675.0955
695.5386
710.4442
724.6855
728.6682
733.2614
740.8436
748.1690
752.6466
765.3854
779.8983
783.4185
800.9374
808.6931
814.6095
826.3852
844.3697
849.4083
854.0238
857.9494
867.8686
883.0725
887.0601
888.6588
891.5457
905.6179
914.2611
923.8626
924.3684
942.3803
961.8987
964.6436
966.0215
974.2616
988.4026
991.2125
993.6862
1010.7737
1011.4237
1015.1290
1016.8121
1019.6740
1022.8200
1025.0145
1028.8825
1030.0186
1036.9350
1043.3825
1044.5423
1045.5999
1048.4856
1052.8619
1054.1209
1055.4052
1060.1502
1062.2952
1064.0673
1065.0967
1083.0493
1098.7789
1106.2520
1107.6071
1108.4974
1122.5090
1128.0561
1149.9093
1152.7256
1157.7979
1160.2783
1181.0043
1186.8585
1189.3342
1190.2036
1195.7753
1201.7676
1206.3469
1228.6084
1228.9320
1241.9725
1243.9670
1253.4753
1261.2172
1265.1677
1271.8612
1279.3635
1298.1373
1305.2280
1314.7359
1316.4434
1323.2956
1325.6003
1332.9849
1335.7535
1343.9709
1348.7275
1354.1662
1357.3428
1369.4022
1372.2730
1381.6876
1384.7680
1393.3739
1395.7175
1402.7169
1411.6590
1414.7962
1430.9367
1438.1944
1439.2850
1446.2342
1451.0373
1453.8583
1455.5061
1457.5412
1458.3429
1462.1741
1465.6557
1477.3972
1477.6403
1494.4073
1503.6420
1505.4855
1510.6914
1521.4112
1528.6780
1532.6866
1533.5676
1541.2057
1585.1327
1607.0883
1657.1381
1664.8145
1665.8090
1676.7029
1678.5067
1685.6726
1686.1789
1691.0362
1691.3956
1696.4727
1703.7276
1744.2543
3035.1398
3062.1940
3066.8010
3067.9731
3074.2702
3079.5692
3140.7103
3149.6210
3150.3300
3152.3168
3153.3297
3156.3256
3164.1073
3172.4932
3172.8329
3174.9169
3177.0472
3180.4868
3181.4889
3186.9901
3192.9614
3193.5232
3197.9951
3202.4692
3205.4779
3208.2497
3210.8820
3210.9025
3216.8009
3217.7493
3221.9045
3227.5444
3229.4633
3229.7907
3235.2895
3238.2505
3238.7912
3255.8868
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0956
5.8701
10.1437
11.9056
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-287.2704
-321.6788
-309.5251
3.7631
-12.8413
-10.3456
Report data
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