GENERAL INFO
Title:
beta_int_4
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/5139
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
0.966064
Eh
Thermal correction to Energy
1.055445
Eh
Thermal correction to Enthalpy
1.056595
Eh
Thermal correction to Gibbs Free Energy
0.848809
Eh
Sum of electronic and zero-point Energies
-5035.254750
Eh
Sum of electronic and thermal Energies
-5035.165368
Eh
Sum of electronic and thermal Enthalpies
-5035.164218
Eh
Sum of electronic and thermal Free Energies
-5035.372005
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-139.7471
-125.4790
-17.7418
7.1133
10.3889
19.8893
25.7352
42.7485
52.1977
60.1531
71.6447
74.2369
84.5857
86.2860
90.9872
106.6857
115.0959
124.4457
137.4319
153.1993
156.5083
169.7669
178.4120
184.6118
189.0755
200.7242
204.7955
213.3961
217.6620
220.7308
226.7822
238.2035
241.1275
243.3219
247.4399
255.3974
257.0204
259.8868
265.4965
276.9322
282.4073
288.3059
292.5431
296.5810
301.9107
302.8802
308.0396
309.6677
316.8931
319.0309
323.5829
326.5314
333.6794
336.5895
341.9077
353.8410
356.2269
363.6779
366.8399
380.3275
381.4530
385.9365
388.3483
389.7922
391.2430
395.1974
398.4808
402.9062
410.9987
412.7220
415.2297
418.4536
421.2224
426.6952
429.9351
434.3807
436.4134
448.1971
451.0396
453.3142
454.5926
466.0902
474.6778
479.1361
489.1996
492.3404
493.5588
494.8968
500.1281
504.3805
508.0337
511.3623
515.1913
521.0422
521.5795
524.4585
526.7182
529.8776
536.0822
538.6267
542.1447
546.8744
549.2339
551.8303
555.3269
557.8817
561.2813
562.8486
565.5305
568.5785
571.2333
571.9483
578.6586
583.1499
590.3172
604.7999
620.2144
626.2362
628.9710
633.7046
642.1134
644.9095
648.7239
652.1700
660.4181
666.9460
667.5607
672.4944
673.2584
678.0098
682.3128
683.7305
686.1721
687.3382
689.6990
692.8953
700.5545
703.9313
706.1424
711.6296
714.0921
716.9097
718.7485
721.1748
722.0681
722.3324
723.1550
725.7230
729.0780
730.3480
736.9443
737.8208
740.9985
741.5512
745.6660
746.9109
752.2608
755.2348
755.4427
756.2596
756.8401
760.3454
760.8990
761.2682
764.1154
764.2643
766.3220
767.4245
770.2418
773.1986
773.6832
777.6179
778.3829
779.2025
779.4736
781.0369
786.4119
790.5669
791.8551
798.2643
800.4878
807.5378
812.5965
831.8305
837.1854
841.5533
841.9242
845.1765
861.0171
870.0106
873.5175
876.0662
888.7827
895.2785
902.5416
904.6140
909.3024
912.3209
916.2881
927.5979
934.0526
941.2768
943.1573
951.0832
953.8201
954.9187
958.3649
959.9900
966.4444
977.5117
977.6826
979.5064
980.5669
991.8495
1003.2560
1011.1036
1012.4531
1018.6370
1018.9238
1020.2858
1025.2067
1039.0842
1061.2528
1063.3020
1064.0606
1072.3552
1077.4081
1078.1308
1080.2310
1087.0911
1091.8870
1093.3428
1096.4566
1100.1371
1112.2052
1116.5040
1118.5080
1121.0977
1126.4728
1131.1991
1134.6785
1147.9122
1157.9402
1167.9983
1178.9712
1185.4176
1192.9671
1193.8908
1196.7388
1201.7473
1206.2943
1209.6504
1213.8640
1221.0073
1228.2860
1229.8893
1240.9952
1243.0145
1251.3524
1252.8748
1259.5632
1260.2448
1266.5067
1266.8523
1271.3436
1271.7580
1278.4719
1285.0648
1286.0514
1290.3793
1294.4084
1295.1835
1298.2172
1301.0022
1304.7474
1307.9726
1312.1647
1313.2163
1313.4128
1313.7546
1314.3338
1324.9144
1328.0368
1329.2702
1331.5242
1333.3971
1336.3656
1344.0550
1344.8247
1345.3023
1349.5977
1351.1430
1354.2891
1362.6528
1365.8565
1368.1968
1372.1264
1375.4121
1381.8549
1383.6255
1384.6243
1394.7176
1400.0852
1409.8353
1415.2846
1416.1251
1416.2964
1419.2375
1419.4741
1428.8232
1431.3119
1432.6652
1433.2584
1436.9483
1438.4927
1441.4413
1442.8918
1446.0059
1448.7991
1450.0508
1452.1953
1455.4549
1456.9848
1458.5805
1463.8126
1467.4112
1468.8628
1471.0516
1481.3830
1483.8429
1484.6021
1490.1909
1493.1533
1494.3039
1499.6725
1508.6403
1514.7159
1515.8796
1521.1319
1531.1287
1535.4929
1539.8907
1543.1087
1547.4316
1552.8633
1553.9274
1555.0934
1558.0512
1568.8396
1585.5090
1590.8187
1594.3135
1603.3956
1605.2181
1606.5411
1607.5229
1608.4541
1610.9879
1612.4105
1615.2809
1630.2375
1631.4741
1636.2873
1636.7338
1702.7143
1779.5188
2497.2727
3006.2044
3012.8244
3041.6976
3043.8194
3045.3880
3048.9602
3057.6774
3061.9731
3066.9668
3088.3043
3130.9721
3133.4409
3134.9446
3139.9164
3149.6672
3157.1808
3157.5109
3170.7572
3175.9260
3176.1495
3179.7376
3180.4309
3181.6039
3181.6802
3182.8697
3190.9794
3191.1184
3194.5670
3203.8616
3207.3560
3213.0198
3226.2543
Report data
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