GENERAL INFO
Title:
FCb-cis
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/461
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 48 H 62 Al 1 Cl 1 N 1 O 7
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:
-1 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2464.20288904
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7098
-22.7636
13.5575
26.5045
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-411.5684
-511.6995
-458.4609
-13.1332
-28.9062
56.7867
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2464.20288904
Eh
Zero-point correction
0.991904
Eh
Thermal correction to Energy
1.050834
Eh
Thermal correction to Enthalpy
1.051779
Eh
Thermal correction to Gibbs Free Energy
0.897846
Eh
Sum of electronic and zero-point Energies
-2463.210985
Eh
Sum of electronic and thermal Energies
-2463.152055
Eh
Sum of electronic and thermal Enthalpies
-2463.151110
Eh
Sum of electronic and thermal Free Energies
-2463.305043
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-20.8614
-10.1518
3.8152
17.9761
22.5781
23.8533
25.4314
30.4896
33.3682
39.8165
47.3383
52.2691
61.2590
63.0035
66.1654
69.4670
71.4503
76.8273
81.8472
92.1777
96.1339
104.4372
110.7936
122.1648
128.1335
130.0862
136.5231
141.8358
146.2575
149.6098
157.3501
162.9263
164.2587
164.4174
168.6883
175.7772
179.4724
185.6875
190.5570
196.0680
198.6028
198.9856
203.7001
205.8123
213.7986
214.9501
218.1035
223.1562
226.0491
233.3891
254.1009
260.3416
265.9544
266.3357
268.0939
272.5005
274.8274
283.1296
286.6704
293.9107
313.6384
321.7697
328.1905
333.4442
338.6024
340.1870
341.8858
350.0503
357.1407
362.0092
363.8084
373.2229
380.1361
389.4446
392.0906
407.7768
415.6011
416.9114
433.5240
438.0880
441.6328
444.1068
454.2450
460.8905
469.9331
483.2412
488.2694
494.8672
505.6703
507.3838
509.7880
510.6270
515.0350
519.7615
532.3659
539.9418
547.2032
551.1451
564.6362
567.3445
568.7846
569.3753
570.4622
574.5139
592.7624
596.1345
615.1081
616.3158
620.8214
629.6335
651.4789
682.9889
683.6423
693.8929
696.2812
701.7410
708.8661
737.2454
745.7746
746.7342
756.5252
766.9440
767.8853
775.6634
792.6520
816.0974
823.4892
834.4008
834.9250
835.4656
836.2506
841.3535
846.0419
847.5099
848.3443
853.4463
855.0565
858.1562
868.8945
879.2021
882.8222
890.2988
892.7787
898.5543
906.5527
924.5863
937.4579
938.5244
941.8327
946.7756
947.9233
958.1431
958.5185
959.7863
963.1750
983.6244
983.7649
984.4875
987.2634
991.4188
1008.3557
1010.9586
1012.3321
1013.3427
1014.0435
1015.7809
1023.4342
1027.9040
1030.2047
1030.4332
1031.0706
1031.9630
1032.5358
1032.8731
1033.6554
1035.2751
1036.5988
1041.3949
1042.1577
1044.0460
1049.9180
1074.3992
1075.8185
1077.4442
1088.0262
1095.1250
1113.3187
1127.7980
1136.8004
1149.0904
1159.2663
1159.5034
1160.0361
1160.9148
1168.8683
1181.1547
1196.6546
1208.6247
1214.1963
1221.5537
1224.2687
1230.1810
1233.7442
1237.0188
1243.1694
1251.6799
1255.9323
1260.5848
1262.1794
1270.9452
1275.2395
1280.2168
1280.9569
1283.2352
1287.2177
1298.0023
1307.4815
1317.1960
1318.1394
1321.1145
1322.4571
1332.2829
1335.6586
1337.7062
1338.3383
1340.1908
1342.8279
1348.7556
1356.0819
1358.3656
1361.2660
1363.8747
1364.3497
1367.9436
1368.9000
1371.5298
1377.3896
1377.8705
1378.4217
1379.4025
1380.9760
1383.5298
1384.9754
1386.8240
1387.7355
1396.6034
1413.6890
1417.3561
1420.0874
1421.2005
1421.8796
1437.2178
1441.5462
1447.1852
1447.7930
1452.0469
1453.0885
1453.9757
1454.9925
1456.1335
1456.9338
1457.3364
1458.2325
1458.5509
1460.1249
1463.8825
1465.1460
1466.2385
1468.2898
1470.6347
1472.0383
1473.7116
1475.9277
1477.7832
1478.4234
1479.2463
1480.0255
1484.1594
1485.3917
1487.4747
1490.3036
1491.4068
1503.6264
1566.7821
1567.8864
1570.5622
1613.6734
1613.7312
1616.4536
1654.7732
1669.8986
1761.1677
2918.7355
2920.3182
2926.5767
2939.9218
2942.7326
2946.4781
2949.2854
2949.9104
2959.3626
2969.6088
2971.0597
2973.2596
2976.0864
2978.0518
2982.8132
2988.3632
2995.4885
2996.3199
2997.2349
2998.9581
3001.3120
3010.2571
3013.2014
3018.2868
3020.0208
3021.1434
3022.5684
3022.7920
3023.6473
3026.1085
3030.6126
3032.6965
3034.6924
3036.4560
3036.5675
3036.8998
3040.8090
3048.5393
3052.1502
3052.6059
3053.6872
3056.7894
3058.5076
3059.9127
3065.7532
3069.7767
3071.2518
3071.4574
3072.0043
3073.3386
3075.5534
3075.7085
3075.8565
3076.5440
3087.2999
3098.7325
3098.9249
3105.9878
3107.8072
3126.3590
3154.1049
3193.1887
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6765
-22.7974
13.5490
26.5284
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-411.6959
-511.9287
-458.4547
-13.2389
-28.9940
56.7260
Report data
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