GENERAL INFO
Title:
beta_int_2
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/5141
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Artigas, Albert
Formula:
C95H33NO2P2RhS
Calculation type:
Single point Structure
Method(s):
Temperature
363.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
Zero-point correction
0.967166
Eh
Thermal correction to Energy
1.060069
Eh
Thermal correction to Enthalpy
1.061219
Eh
Thermal correction to Gibbs Free Energy
0.845249
Eh
Sum of electronic and zero-point Energies
-5035.491831
Eh
Sum of electronic and thermal Energies
-5035.398928
Eh
Sum of electronic and thermal Enthalpies
-5035.397778
Eh
Sum of electronic and thermal Free Energies
-5035.613748
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.0998
14.8113
26.5323
27.6415
38.1692
42.4914
50.1112
57.4093
64.3451
74.1284
76.8993
82.7028
86.8483
91.9377
105.2893
115.5922
124.9458
139.9339
153.0437
158.0690
167.8956
176.5252
183.8233
189.1522
197.5953
202.9716
204.0766
214.5421
218.2164
219.7235
226.4223
227.8848
238.1998
243.0669
246.7366
250.4247
253.4581
257.9203
259.9643
265.1581
266.6149
278.0038
287.3645
291.9544
294.3071
295.1828
303.7039
305.6736
306.4779
312.1827
314.4496
315.9029
320.2345
325.9008
329.8220
332.2621
335.9300
341.8062
342.5230
348.9093
350.8106
366.9783
367.3253
370.2817
379.8846
383.1262
387.4785
389.4717
400.6800
401.7513
414.3228
415.5417
415.9260
415.9391
418.4111
422.2524
423.3985
434.8497
436.5973
439.8108
451.2109
464.3539
466.1713
467.1474
477.1704
478.8610
484.8972
487.3418
495.0934
498.0008
499.9573
512.2206
513.1082
516.6106
520.5854
525.4478
526.2083
526.2780
527.0576
532.3496
535.8212
545.2454
545.5163
549.6519
550.2543
556.8836
558.0792
558.9248
559.4110
559.5115
567.4477
569.4166
574.5576
575.9959
582.2759
584.8001
585.9628
617.2485
624.6324
630.4694
637.4890
647.3375
648.2999
653.4320
653.9996
665.0934
666.3391
671.1570
679.5712
680.1494
680.3979
683.5412
689.2072
689.3708
690.6470
699.5590
699.7292
705.0454
707.9810
710.0745
714.8509
716.6243
718.1780
722.2233
723.7246
724.0511
727.6720
730.2977
731.9659
736.3614
741.4090
746.5536
747.4982
748.4476
751.4505
753.5319
755.4133
756.6067
757.8971
758.1806
758.7779
758.9720
759.7280
762.5800
763.7465
764.4238
764.6878
765.9457
769.1800
771.6098
775.5758
776.3722
777.2294
778.6445
779.9245
781.8699
788.2447
788.5325
794.4252
800.2959
803.5940
803.6729
806.9321
814.8182
816.2476
840.4304
847.2733
848.1264
848.7267
882.1131
884.1860
896.1935
903.9792
911.2781
915.8552
918.8864
923.4104
926.7664
928.8723
931.5275
943.8631
946.0269
949.8577
952.9937
956.7839
957.6020
959.1183
960.7941
971.8248
972.3921
978.1493
981.1573
987.4533
994.4880
1016.0223
1016.8611
1018.9985
1021.2123
1029.3031
1039.9092
1053.8194
1060.2258
1062.0097
1075.4075
1078.0699
1079.2513
1085.4996
1087.3843
1090.5460
1092.3080
1098.5402
1099.4100
1101.3211
1103.3838
1113.3461
1115.8751
1117.3220
1144.6170
1155.2181
1170.3374
1173.7255
1181.4688
1185.9097
1191.3522
1191.5505
1192.7169
1195.7056
1195.8935
1204.7928
1206.3001
1209.7644
1214.7526
1220.6885
1238.2169
1240.4759
1252.1829
1254.4402
1256.5460
1257.4427
1259.3318
1264.3550
1264.4903
1275.6476
1282.5628
1282.7579
1282.9470
1285.2703
1286.7940
1288.2534
1296.7469
1299.9918
1301.7150
1304.6314
1312.7573
1313.0031
1316.3412
1319.5161
1319.7626
1320.3380
1322.7422
1326.1677
1331.6084
1334.8325
1342.0431
1343.1289
1347.2050
1347.8799
1348.2440
1349.9474
1351.7257
1355.1068
1356.2762
1357.8826
1361.7383
1364.4198
1366.3281
1374.2904
1376.9964
1381.0428
1382.6897
1386.5946
1398.9314
1401.3889
1404.3764
1406.8952
1416.4453
1418.5164
1419.0512
1420.7555
1430.0735
1432.6356
1433.0466
1433.5115
1435.0123
1437.3021
1441.5313
1444.4756
1447.0780
1447.9382
1448.9130
1451.6413
1453.6239
1455.0005
1456.0773
1457.6327
1459.2381
1464.3763
1467.2778
1469.0013
1469.1570
1472.0189
1482.5754
1484.1135
1486.4880
1488.7537
1492.9335
1503.9588
1510.6598
1516.2512
1523.9914
1525.1139
1529.8362
1540.7863
1545.5562
1549.8330
1553.3941
1553.6414
1556.8989
1559.4395
1581.1096
1593.0613
1601.4994
1604.2627
1605.1522
1606.4909
1607.9708
1608.2877
1608.9201
1609.0891
1610.0379
1612.9173
1612.9634
1635.4723
1637.4837
1669.2495
1702.2392
2988.2590
2998.2074
3004.8792
3013.1249
3050.7071
3052.8068
3054.8247
3058.2566
3060.0691
3062.4018
3083.2432
3092.8962
3094.2892
3114.7004
3116.2503
3137.1662
3148.0924
3153.6153
3162.8609
3175.9893
3178.4629
3178.7401
3181.0955
3181.3881
3182.5234
3187.9774
3188.8292
3191.3853
3197.8860
3203.7843
3204.5953
3208.6750
3212.7563
Report data
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