GENERAL INFO
Title:
/M062X_BS1_optimized_structures ga_m062x_dmadtsarr
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194275
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
G. Algarra, Andrés
Formula:
C18H42Cl3Mo3N6O4S4
Calculation type:
Geometry optimization TS
Method(s):
RM062X
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2965.80086548
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1590
2.3600
0.2513
3.9512
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-266.1577
-264.5349
-277.3992
4.6712
-13.1002
5.8317
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2965.80086548
Eh
Zero-point correction
0.659166
Eh
Thermal correction to Energy
0.707425
Eh
Thermal correction to Enthalpy
0.708369
Eh
Thermal correction to Gibbs Free Energy
0.581169
Eh
Sum of electronic and zero-point Energies
-2965.141699
Eh
Sum of electronic and thermal Energies
-2965.093441
Eh
Sum of electronic and thermal Enthalpies
-2965.092497
Eh
Sum of electronic and thermal Free Energies
-2965.219697
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-183.8463
20.7120
27.0403
42.1462
47.0986
65.2587
69.0296
73.9238
77.1876
80.9317
84.2310
97.3350
101.9191
108.0775
114.5168
118.6780
123.6433
131.1270
136.8707
137.6848
138.4841
144.3146
150.5176
156.2667
156.5420
159.0809
164.4177
168.6125
174.1426
176.0272
178.2570
183.4174
184.4092
191.3981
196.9032
208.6112
219.6322
223.4643
232.7841
236.4287
237.3414
238.7523
243.5801
249.9705
254.2175
255.1591
256.4773
258.3639
264.6798
270.3702
277.9609
279.6186
286.1679
288.9866
296.4229
299.9568
302.8685
309.0838
313.9704
322.0171
325.7967
334.3771
340.7147
348.4273
366.4313
383.0377
387.3402
399.6693
401.7996
404.1446
405.3938
405.8191
406.9100
410.0627
411.9483
417.0265
427.7671
429.9597
434.2796
441.6929
461.9847
473.5609
482.9487
509.7898
560.4781
584.0786
585.0870
587.7759
589.4164
714.6610
763.8132
778.1294
863.5267
864.1477
864.3921
870.2420
894.2238
895.2977
896.5728
958.4232
1022.6435
1024.5115
1027.2833
1034.0368
1035.2440
1035.6162
1057.1692
1061.6294
1062.5385
1063.2191
1071.6917
1074.2590
1074.9519
1076.3051
1077.4358
1080.1147
1109.8931
1111.8805
1112.1279
1112.8684
1131.8392
1132.0539
1132.7755
1135.1704
1139.1551
1140.0631
1185.6980
1185.9228
1196.2766
1196.5485
1198.4946
1218.3987
1222.0897
1223.6580
1224.2395
1226.4968
1266.0866
1269.3093
1270.5868
1313.9438
1317.3547
1320.0700
1320.9005
1324.2313
1330.9324
1333.6331
1336.0478
1383.4310
1383.5996
1384.2339
1414.2551
1415.6614
1415.8437
1450.8124
1451.2244
1455.5957
1459.2969
1460.7897
1462.5422
1464.1117
1468.1942
1471.1865
1480.0016
1480.6396
1481.5864
1488.3263
1490.3355
1500.5441
1502.1137
1502.7612
1504.6367
1506.3502
1506.5150
1508.6604
1509.2287
1510.2695
1511.4050
1513.6909
1514.1055
1514.7127
1515.7629
1517.2293
1517.6465
1519.4064
1520.0567
1521.1529
1522.3123
1524.8116
1525.2735
1845.2409
1847.7376
2071.3373
3071.2787
3072.4533
3075.6490
3075.8093
3076.2120
3077.4516
3079.4706
3080.1109
3081.8252
3082.0148
3084.6103
3086.6598
3098.5365
3103.0353
3121.1832
3124.9583
3127.0194
3140.9914
3141.7298
3144.0978
3158.4371
3158.5883
3167.0809
3168.4282
3168.6043
3176.4151
3182.8994
3189.5931
3193.8057
3197.6512
3208.3572
3210.2890
3212.3519
3221.7179
3226.0356
3228.4535
3455.2995
3458.8140
3462.7322
3473.1970
3477.6216
3478.7759
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1590
2.3600
0.2513
3.9512
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-266.1577
-264.5349
-277.3992
4.6712
-13.1002
5.8317
Report data
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