GENERAL INFO
Title:
I5
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194410
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Garcia Melchor, Max
Formula:
C38H41BCoN5
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1916.70245683
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0005
7.2757
1.5176
7.4323
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-239.9309
-228.8775
-278.2591
0.0013
0.0005
-1.3981
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1916.70245683
Eh
Zero-point correction
0.711903
Eh
Thermal correction to Energy
0.753362
Eh
Thermal correction to Enthalpy
0.754306
Eh
Thermal correction to Gibbs Free Energy
0.640258
Eh
Sum of electronic and zero-point Energies
-1915.990553
Eh
Sum of electronic and thermal Energies
-1915.949095
Eh
Sum of electronic and thermal Enthalpies
-1915.948151
Eh
Sum of electronic and thermal Free Energies
-1916.062199
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.6975
28.4857
35.5664
40.5794
45.3625
51.0368
64.9955
73.2409
75.0420
86.6780
88.7993
96.0438
96.0729
97.3626
110.0169
130.1415
136.4949
141.1585
150.6391
161.1434
170.2768
178.1034
181.9693
183.3751
197.1704
205.2664
206.8136
211.0603
216.9571
219.7754
225.4847
233.8345
236.7953
246.1493
251.4796
252.3559
274.7889
283.7976
285.2829
286.3932
297.6812
318.6123
322.2741
326.4444
344.9988
376.2955
380.9422
381.3297
385.8223
394.9914
401.8061
411.8058
431.7333
444.4249
457.9873
472.6557
513.6299
514.4818
525.0398
535.6016
541.7060
541.9045
561.3604
564.1373
575.4905
578.3474
583.5442
584.5208
587.9152
592.1391
592.3913
605.7554
617.4045
622.5840
625.9891
627.1734
658.4996
661.9165
686.0048
700.0779
708.7391
717.7031
723.6372
731.8129
743.3687
747.6929
759.7585
761.0617
765.6607
766.1274
776.1048
780.7015
781.1714
784.9034
798.4977
815.4540
819.3918
845.1406
846.1135
857.0914
866.1670
874.4679
884.7572
885.0279
908.1859
908.7971
934.0677
943.3602
945.4680
949.0949
963.6080
969.6011
969.6811
981.7235
994.4168
995.0636
995.0708
1012.0970
1047.4134
1047.4977
1048.7132
1049.3940
1051.1537
1051.5136
1053.7271
1069.4875
1070.0045
1073.7303
1073.9345
1077.2657
1078.5634
1078.7324
1083.0842
1084.2066
1091.9108
1109.8157
1121.2754
1129.8973
1150.5339
1152.6674
1186.2683
1189.2150
1192.9033
1194.3567
1204.6428
1213.0172
1223.8618
1240.9545
1242.8558
1255.2514
1271.0936
1277.9639
1293.7866
1293.9262
1334.9385
1335.4461
1343.0295
1343.0538
1348.4604
1350.6851
1351.7647
1362.0357
1379.0743
1386.8386
1407.6181
1408.9652
1423.8756
1427.0577
1435.3883
1435.4362
1436.3144
1437.5192
1443.0366
1444.1671
1453.7594
1453.8625
1469.0547
1469.1151
1481.1947
1496.8894
1498.4630
1502.4030
1502.5725
1503.1504
1505.6330
1509.9668
1510.8364
1511.5302
1513.5830
1516.7140
1526.0284
1528.6261
1530.3894
1537.9300
1539.6929
1552.3269
1556.0657
1570.8310
1572.6825
1663.5352
1665.8971
1668.7477
1672.6600
1673.8709
1676.4780
1677.6823
1690.4055
1692.3390
1692.4546
1693.0670
1699.1322
1701.1953
1897.1447
2346.5116
2591.6670
2641.3591
3053.7816
3055.1043
3064.0780
3064.1748
3070.8867
3070.9305
3130.3771
3131.0558
3137.9306
3138.0729
3145.3335
3145.3676
3152.6763
3152.7250
3159.3962
3159.6767
3170.6662
3170.7205
3196.2259
3196.2866
3202.6650
3202.8340
3223.1991
3223.7218
3224.0960
3234.7886
3234.9472
3241.5943
3245.9320
3246.3431
3249.9591
3271.0107
3271.1799
3459.7575
3560.5106
3629.7691
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0005
7.2757
1.5176
7.4323
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-239.9309
-228.8774
-278.2591
0.0013
0.0005
-1.3981
Report data
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