GENERAL INFO
Title:
/B3LYP_BS1_optimized_structures ga_b3l_dmadprod
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194294
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
G. Algarra, Andrés
Formula:
C18H42Cl3Mo3N6O4S4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
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:
-2967.05169175
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0723
0.9761
0.1355
2.2947
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-266.9362
-256.7102
-279.0002
8.6411
17.2106
-7.3278
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2967.05169175
Eh
Zero-point correction
0.653396
Eh
Thermal correction to Energy
0.702931
Eh
Thermal correction to Enthalpy
0.703875
Eh
Thermal correction to Gibbs Free Energy
0.572808
Eh
Sum of electronic and zero-point Energies
-2966.398296
Eh
Sum of electronic and thermal Energies
-2966.348761
Eh
Sum of electronic and thermal Enthalpies
-2966.347817
Eh
Sum of electronic and thermal Free Energies
-2966.478884
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8637
31.5181
40.6040
49.0623
61.2049
63.0696
70.9251
73.3581
73.6131
80.0367
82.9302
93.6648
97.4326
103.1391
108.5498
111.1660
118.3029
121.6629
123.1461
124.3569
131.0343
135.4944
142.7092
148.8917
151.2815
155.8331
159.9633
162.2491
174.4746
176.1327
177.7155
181.7434
189.8987
195.3367
208.3900
215.9526
220.3173
223.1054
226.8603
228.5141
231.9456
237.7528
240.1042
242.4878
248.7487
250.8378
252.6040
256.0479
257.5244
260.6772
262.3640
276.9672
277.6578
283.0890
288.4787
292.1600
294.2777
300.2180
302.9734
319.4466
321.5269
326.7636
357.8380
364.9614
371.2372
375.7395
380.2303
386.4761
388.0668
394.0121
394.7539
395.9262
398.1844
400.9625
405.8582
411.0036
412.8688
417.6185
418.7497
423.5148
426.3540
450.0649
480.4932
579.4859
580.1570
580.6651
613.4323
640.0608
719.5907
747.7468
773.6364
844.2601
848.5311
849.5244
850.9442
870.9816
872.8512
874.2318
896.9692
979.9500
1011.0353
1012.0699
1013.0245
1014.7788
1017.7073
1019.5050
1020.9537
1036.3104
1036.4911
1038.6585
1057.6425
1058.6406
1059.4606
1064.8923
1067.5080
1069.1357
1076.7424
1078.8320
1082.2554
1084.4407
1103.4837
1104.0156
1107.0976
1128.4131
1130.3477
1131.0345
1173.0869
1175.4131
1181.1287
1181.2479
1181.4502
1207.3027
1208.4850
1208.7904
1209.6305
1213.6504
1262.9652
1263.5766
1264.9592
1269.1954
1273.8119
1308.1770
1311.0965
1312.7497
1330.3875
1332.9698
1333.5137
1386.5221
1387.2028
1387.8111
1416.1422
1416.7213
1421.6334
1443.2077
1446.2464
1457.3900
1458.1674
1461.8137
1462.2844
1463.3412
1466.3877
1466.4782
1477.5540
1478.7480
1480.5835
1482.5915
1486.6094
1492.2502
1494.1511
1498.6622
1502.9872
1503.6639
1504.3184
1504.9794
1506.7258
1508.5076
1509.9920
1510.7249
1511.2062
1511.7287
1512.2061
1514.1537
1514.6300
1514.7094
1517.8896
1518.8312
1519.8092
1523.4744
1524.4936
1637.4863
1790.1137
1809.5248
3039.8821
3040.1770
3043.9434
3047.1595
3048.1411
3048.8623
3050.4237
3050.6843
3054.1005
3054.5841
3055.5033
3060.0247
3077.7211
3079.2746
3095.8962
3099.8306
3102.2811
3114.3311
3117.4310
3119.6305
3136.7318
3142.4500
3144.3756
3145.6599
3146.9481
3158.8268
3161.8780
3166.4261
3178.6246
3187.4525
3190.3562
3192.7508
3194.5228
3196.2831
3197.9498
3205.7213
3413.4317
3414.1416
3426.1501
3431.8596
3446.5366
3447.9710
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0724
0.9761
0.1355
2.2947
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-266.9363
-256.7102
-279.0002
8.6410
17.2106
-7.3278
Report data
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