GENERAL INFO
Title:
/Dimer/Al_H_I/Reactants/Dimer Dimer
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1019
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 42 H 36 Al 2 N 2 O 6
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2186.56742925
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0032
0.0012
0.0040
0.0052
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-304.2790
-267.6020
-323.6286
-12.2721
3.6070
-8.8987
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2186.56742925
Eh
Zero-point correction
0.681870
Eh
Thermal correction to Energy
0.721946
Eh
Thermal correction to Enthalpy
0.722890
Eh
Thermal correction to Gibbs Free Energy
0.614228
Eh
Sum of electronic and zero-point Energies
-2185.885559
Eh
Sum of electronic and thermal Energies
-2185.845483
Eh
Sum of electronic and thermal Enthalpies
-2185.844539
Eh
Sum of electronic and thermal Free Energies
-2185.953201
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-22.3155
-14.4458
26.8124
40.6260
42.7115
46.0750
61.8762
64.5543
67.4863
74.9520
75.1608
88.7027
93.9594
106.9997
114.9515
131.7280
136.0380
143.6442
149.5783
157.1873
162.7433
165.0720
168.0123
181.0098
214.2245
220.8935
240.9542
243.1905
266.4134
266.5658
281.2903
284.0308
284.6897
285.4738
310.1242
319.0249
325.7438
331.8826
337.1664
341.8243
349.2083
350.6644
367.9611
377.8670
388.3308
394.4530
411.3960
423.0343
432.2596
437.3844
440.3661
442.4783
460.6371
465.4114
466.3242
473.2891
478.3528
493.0571
500.2367
506.1927
527.6707
530.1405
535.4455
537.6128
542.0891
542.2734
548.4308
551.1115
558.3238
560.1250
594.8186
600.4147
606.8278
607.8058
622.5607
626.4342
628.0428
635.7896
645.4403
646.9971
667.8761
669.0280
682.0793
686.7060
713.4198
713.7767
722.0013
722.0481
733.6256
735.5602
741.2690
741.8231
745.2498
745.5237
756.8514
759.8533
785.5944
792.2210
792.2370
795.9329
814.4924
816.9795
817.3629
832.2316
837.1378
838.5524
845.1052
845.7818
850.5158
852.8668
871.4381
877.9079
878.8109
888.1218
891.8757
899.0392
902.8347
902.9073
909.4478
909.5485
917.8051
917.9482
920.4447
920.9621
938.9909
939.0001
939.9694
939.9922
950.1777
950.6403
956.6360
956.6691
989.6705
989.9281
1021.4615
1021.4681
1031.6760
1031.7891
1034.8584
1034.9212
1043.3782
1043.6387
1045.6599
1045.7464
1108.8409
1108.9070
1110.6163
1111.5314
1117.1694
1120.3677
1154.2816
1154.2837
1154.8939
1154.9136
1162.2142
1162.8324
1186.8374
1187.0007
1188.6749
1197.7602
1205.0669
1208.8233
1215.5742
1215.5937
1226.9479
1228.1603
1238.4413
1254.2261
1258.3439
1258.3786
1266.8025
1271.0040
1275.6454
1276.1860
1287.2171
1287.3957
1301.3802
1302.1919
1316.3481
1317.2447
1328.5195
1328.5467
1343.8348
1343.9192
1351.4772
1352.2609
1353.6806
1354.4513
1365.1425
1365.3487
1392.9944
1393.1769
1448.9929
1449.0272
1454.3722
1454.4714
1458.0573
1458.6240
1464.8849
1465.3172
1465.6713
1465.7020
1472.5842
1472.6385
1479.0376
1479.4182
1486.7559
1488.4867
1490.8641
1497.4262
1572.4402
1572.4656
1576.7001
1576.7050
1591.9248
1592.8152
1606.3049
1606.3890
1610.7325
1610.8131
1612.2983
1614.4881
2955.3131
2955.3681
2974.4973
2974.5010
2983.6711
2983.7083
3000.8787
3000.9051
3026.3439
3026.3589
3053.0739
3053.0873
3094.2747
3094.2782
3107.7542
3107.7632
3110.8093
3110.8310
3112.5535
3112.5554
3113.9829
3113.9897
3126.4198
3126.4253
3134.2803
3134.2882
3135.5270
3135.5627
3141.8411
3141.8553
3143.4223
3143.4918
3146.2913
3146.2985
3196.3085
3196.3490
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0005
0.0005
0.0009
0.0011
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-303.0332
-266.6863
-323.2930
-13.3216
1.5126
-7.0804
Report data
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