GENERAL INFO
Title:
/DCM_FES/TS1_dcm TS1_opt+freq_dcm
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/302100
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Nelson, David
Formula:
C30H40ClAuN2
Calculation type:
Geometry optimization TS
Method(s):
RMN15
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
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1870.84554775
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.3104
-8.6924
-5.6519
12.1376
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-189.7590
-257.1641
-202.4770
1.7647
21.7207
-11.8195
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1870.84554775
Eh
Zero-point correction
0.629189
Eh
Thermal correction to Energy
0.667604
Eh
Thermal correction to Enthalpy
0.668549
Eh
Thermal correction to Gibbs Free Energy
0.558791
Eh
Sum of electronic and zero-point Energies
-1870.216359
Eh
Sum of electronic and thermal Energies
-1870.177943
Eh
Sum of electronic and thermal Enthalpies
-1870.176999
Eh
Sum of electronic and thermal Free Energies
-1870.286756
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-74.7179
22.7699
35.0725
35.6181
50.0403
57.6412
58.9008
62.9998
63.9923
70.3101
73.2945
76.0337
80.1558
81.4107
86.1875
97.6885
115.0059
116.4740
128.8843
142.2838
143.4720
149.4191
160.7660
168.6451
174.1439
187.7452
196.8869
224.5286
229.9313
235.9465
238.4900
242.0927
247.4912
253.7658
257.4596
269.4568
275.1874
278.3473
279.6592
281.2781
292.6417
305.1279
308.9524
314.8570
317.7546
327.1396
339.5076
361.4082
366.1724
401.0260
407.1910
417.0035
435.1549
436.9464
449.4941
478.9208
519.0778
519.7404
556.6243
574.2075
575.5750
592.8594
614.5089
636.3036
641.7154
645.9681
668.5725
682.1676
704.4215
728.1920
741.0425
745.8192
756.3113
771.9838
778.6222
819.3658
821.7131
822.4303
822.7636
874.6863
904.9613
906.5550
911.4302
912.5500
913.0384
913.9674
927.4326
930.1025
939.2422
943.7947
953.0053
954.7407
959.5355
959.8628
962.1130
962.8159
972.7170
1005.0861
1007.0560
1018.0203
1038.5104
1050.6651
1051.7933
1061.3379
1062.6780
1089.1334
1096.6266
1118.5880
1126.2102
1128.7500
1130.7435
1130.9994
1136.6619
1146.0295
1157.0636
1158.5811
1166.0251
1168.5171
1186.9015
1187.1106
1235.7966
1261.5253
1273.0827
1273.3739
1288.2676
1305.7644
1309.1912
1315.1565
1315.5560
1318.0670
1319.6531
1338.9829
1350.5707
1356.5252
1370.0435
1371.8657
1375.1702
1376.8105
1377.0860
1377.6321
1385.9650
1391.5199
1392.4550
1393.8126
1394.5088
1397.9940
1426.9828
1429.1549
1430.7290
1446.8547
1447.7558
1449.7917
1449.8490
1450.4245
1453.2323
1455.8169
1457.4072
1461.6934
1463.2242
1464.8566
1465.6346
1465.7679
1467.6119
1471.3991
1475.1584
1476.3539
1505.5811
1506.8490
1521.1196
1524.7001
1614.6266
1653.4697
1655.8610
1659.5500
1663.7641
2132.2766
3043.1893
3044.1733
3051.0953
3051.3382
3058.5335
3058.6889
3064.2332
3065.4727
3079.2318
3083.0268
3085.2299
3086.9574
3089.7771
3125.4085
3127.4348
3131.1835
3133.0379
3133.5755
3134.7961
3136.6741
3137.7862
3139.6184
3140.0152
3142.3515
3142.7495
3143.5346
3143.6525
3147.9250
3150.5792
3171.5501
3177.8733
3217.4256
3221.6855
3229.3864
3233.4090
3242.8370
3245.5661
3319.4021
3338.5758
3424.8098
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.3104
-8.6924
-5.6519
12.1376
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-189.7590
-257.1641
-202.4770
1.7647
21.7207
-11.8195
Report data
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