GENERAL INFO
Title:
FCa-trans
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/397
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:
-2463.51748383
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3518
-24.6390
6.1262
25.4251
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-411.3984
-538.5204
-406.7920
12.9274
-15.8008
53.3523
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2463.51748383
Eh
Zero-point correction
0.998656
Eh
Thermal correction to Energy
1.055053
Eh
Thermal correction to Enthalpy
1.055997
Eh
Thermal correction to Gibbs Free Energy
0.909806
Eh
Sum of electronic and zero-point Energies
-2462.518828
Eh
Sum of electronic and thermal Energies
-2462.462431
Eh
Sum of electronic and thermal Enthalpies
-2462.461486
Eh
Sum of electronic and thermal Free Energies
-2462.607678
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-36.2231
-24.0709
-18.1402
-13.0667
-4.6977
12.5283
21.0571
22.2049
24.8311
28.6016
33.5160
38.9061
45.2454
51.1443
53.5532
59.1734
61.8606
71.9771
82.8376
87.8262
95.9875
98.0457
100.6272
106.6857
114.4697
126.1304
140.7369
143.1371
149.6591
158.6552
160.0561
164.3805
165.0239
168.2085
174.7062
178.8551
184.8085
186.5932
192.1664
193.0205
196.9168
199.0517
201.1524
216.6321
219.7488
222.6656
237.3435
241.9999
247.0528
255.3963
258.4750
261.8781
262.5158
269.7655
272.8163
277.6411
280.8255
281.8472
292.0019
307.2946
310.6146
314.6810
316.5465
324.9313
335.5044
338.1642
338.3936
344.4733
350.1160
355.7683
362.7996
362.9736
365.8951
374.5125
382.1042
389.9136
408.4975
415.1453
417.5639
437.2864
438.6264
444.9907
446.2266
463.0611
468.3822
471.9668
483.8651
500.3817
505.5169
507.7363
509.2243
516.7576
517.6626
523.7852
527.5292
534.0214
535.5773
552.5338
566.7105
567.4456
568.0834
569.4695
570.1157
576.0004
589.7365
598.6832
605.3667
620.0224
621.5123
625.8820
651.7622
662.2395
692.2931
693.1730
694.2360
708.2505
715.4655
723.9334
729.1136
741.2310
752.1776
754.2053
760.1353
767.1553
777.8324
795.2794
826.1447
836.4222
837.3974
838.2313
840.5338
844.6596
847.2230
847.5092
851.3861
854.3875
855.5643
864.9071
868.1754
869.3856
874.5509
884.2588
888.1134
898.2899
913.4868
937.5357
942.4769
943.5072
955.4152
958.3059
965.5669
966.9212
968.0443
968.9196
981.0518
988.9561
990.6734
991.5997
1000.7500
1005.4090
1013.9766
1017.7172
1024.6221
1026.0635
1026.7031
1027.6241
1036.7713
1041.2708
1042.2025
1043.3273
1045.1837
1046.3286
1047.2731
1047.3630
1048.0759
1048.8937
1050.8671
1053.3529
1055.0042
1057.9906
1063.4274
1073.5192
1082.9898
1086.2981
1105.7003
1112.8123
1124.5508
1130.3775
1142.0056
1154.2061
1162.3944
1168.3343
1171.7652
1172.4258
1172.8703
1191.5529
1197.4236
1234.6511
1238.0597
1240.5652
1251.3250
1252.9636
1261.8109
1263.7972
1266.3054
1267.7468
1285.6397
1286.3609
1288.0391
1289.6183
1290.5919
1292.9793
1293.5938
1300.8369
1309.1673
1329.5132
1330.6759
1334.1782
1336.1687
1337.2392
1339.1552
1342.0074
1343.4295
1356.7634
1357.4718
1360.7760
1361.8934
1370.7567
1374.2818
1375.2135
1377.1782
1378.5043
1383.2507
1385.0495
1391.4334
1395.0172
1405.7724
1406.7934
1407.1934
1408.8321
1409.1082
1409.9218
1412.1831
1412.2855
1416.3457
1417.9049
1439.6538
1439.8272
1440.7163
1446.4748
1446.9327
1465.3011
1469.3643
1471.4124
1472.5356
1474.1872
1474.8272
1476.4216
1477.8953
1480.5340
1481.3892
1484.0949
1486.3944
1486.4682
1486.9953
1488.0057
1488.1216
1488.2391
1490.4993
1492.9310
1493.4340
1493.9173
1497.2136
1502.7687
1503.1213
1504.0016
1504.4373
1504.9697
1508.8352
1510.8627
1512.5919
1517.7659
1522.6742
1582.1800
1582.1898
1584.0065
1630.4015
1630.7148
1633.5446
1678.3524
1685.8714
1768.9914
2927.4075
2929.7158
2936.6655
2955.9808
2958.5462
2958.8108
2971.8268
2974.9119
2975.9015
2982.2805
2984.4718
2985.4410
2987.6900
2997.4565
3005.6311
3008.1413
3008.6550
3009.9178
3011.2988
3015.4768
3018.6498
3024.0332
3028.1883
3030.0350
3033.8195
3037.1059
3037.8333
3039.2094
3042.6133
3042.7436
3045.5229
3046.6770
3048.3266
3048.5798
3048.6771
3049.0783
3049.4158
3050.1969
3058.6477
3061.1275
3062.2396
3064.9464
3068.0551
3068.9206
3076.3564
3078.2371
3080.6119
3082.2395
3083.0879
3083.4252
3085.4298
3085.9806
3086.5030
3089.2088
3096.3329
3096.7021
3098.2910
3099.1402
3100.0494
3106.1192
3154.1094
3193.6903
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6353
-25.0792
5.8109
25.7515
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-408.9180
-545.9488
-407.8612
10.6760
-14.0488
52.7262
Report data
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