GENERAL INFO
Title:
beta_ts_2
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/5140
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
0.966480
Eh
Thermal correction to Energy
1.057920
Eh
Thermal correction to Enthalpy
1.059070
Eh
Thermal correction to Gibbs Free Energy
0.849940
Eh
Sum of electronic and zero-point Energies
-5035.471018
Eh
Sum of electronic and thermal Energies
-5035.379578
Eh
Sum of electronic and thermal Enthalpies
-5035.378428
Eh
Sum of electronic and thermal Free Energies
-5035.587558
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-71.9961
15.4368
26.3489
34.5176
39.9030
49.3774
56.1969
58.9560
62.5748
73.4119
78.6429
90.8136
98.2701
108.3422
115.7961
125.2429
137.1539
146.7927
159.5791
164.5834
166.1688
175.7345
188.0128
192.7451
194.3699
203.2464
209.1277
212.9020
217.7693
222.5855
224.6125
229.2663
238.1764
240.3951
247.2461
248.3885
255.4272
257.3107
261.2945
263.2789
269.4865
274.9452
277.2730
287.5057
291.0610
296.1074
300.2255
303.2630
304.6797
311.0141
313.8452
317.8940
319.2128
322.8255
324.3800
329.3006
337.4926
339.7091
342.2831
350.9328
354.3247
367.6197
368.6899
378.6929
381.5025
384.0461
390.3532
393.3167
398.4129
406.3072
411.6666
412.4097
415.4444
418.6332
421.0064
422.7835
430.0612
434.9246
442.9427
444.5406
458.0669
460.5227
465.4395
471.8712
474.6540
485.4848
490.9351
492.4866
496.2749
497.6157
508.5913
510.8592
513.4060
517.1436
518.5519
521.3085
524.5625
526.8110
530.4281
533.9184
541.9555
545.4700
549.5502
552.0029
555.0018
559.0293
559.2833
559.9793
565.5470
568.9494
573.1038
574.1872
574.4603
582.2300
586.8468
591.3971
602.4840
622.2621
630.1251
639.7473
645.3205
648.1549
648.5746
651.1869
655.9166
665.7667
670.5519
676.3427
679.7542
680.9100
684.7449
688.7718
689.6376
691.7673
696.0643
697.4832
704.1593
706.3716
711.2827
713.5825
714.5700
715.7735
720.3807
721.7835
722.1270
723.0300
727.0960
728.0314
734.5733
735.8978
737.7218
741.6663
745.1982
747.5185
751.0909
752.3935
753.4567
755.2565
756.4505
757.9809
758.2193
759.0319
761.0004
762.5804
763.6441
763.9966
764.5851
766.0114
769.9784
773.2644
775.7308
775.8339
778.4496
779.0551
779.4108
786.6551
790.1801
794.2298
796.6118
803.1557
806.4310
813.2362
816.0218
823.4649
840.6943
843.2563
844.6910
848.2564
863.9831
874.5546
880.3510
897.6084
904.4944
907.2527
912.7317
915.1955
920.2109
923.5622
927.7080
932.0345
936.2838
942.6692
951.3580
953.3762
956.4327
957.3215
959.3941
960.7095
970.1721
972.4054
979.2628
981.8915
986.5111
1009.3448
1017.9405
1019.5844
1020.7285
1021.5338
1034.8971
1051.0024
1061.0424
1062.0472
1062.4884
1066.3283
1071.5583
1077.7668
1081.4263
1086.5377
1088.2577
1091.2613
1093.2012
1097.3401
1107.8779
1110.0084
1113.9390
1114.7274
1117.7921
1145.1509
1148.3551
1155.9314
1159.9426
1165.5640
1177.9737
1186.0725
1189.2445
1192.4626
1192.5840
1193.2743
1193.5326
1205.9601
1207.8872
1208.7785
1212.2205
1215.9248
1229.2054
1236.4636
1238.9233
1248.3277
1251.3312
1256.8173
1262.2064
1264.3349
1270.3374
1275.1745
1279.1114
1281.0837
1282.7367
1286.4063
1287.1830
1291.5408
1297.4706
1299.0999
1299.6947
1307.1842
1311.8457
1312.8369
1312.9902
1314.2284
1315.8525
1322.1582
1324.1329
1330.2277
1331.1736
1333.8439
1337.1274
1342.2286
1344.5843
1346.9225
1348.0252
1349.0172
1353.7944
1356.9134
1359.6407
1361.2950
1367.7002
1370.0313
1373.6987
1374.9325
1376.8378
1377.6470
1381.7474
1394.1259
1395.8897
1399.8813
1402.8730
1412.2738
1415.0583
1415.8663
1419.5252
1422.4930
1426.8547
1433.1577
1433.3956
1434.9240
1436.4846
1439.3135
1441.0592
1442.6109
1443.8543
1447.9345
1452.1359
1452.8244
1453.0482
1456.9320
1457.6105
1458.6035
1460.1900
1466.6480
1468.9943
1470.6257
1472.9403
1474.4113
1477.4163
1479.3134
1483.3460
1488.9516
1492.1249
1497.4673
1505.6639
1512.4731
1514.8251
1524.6044
1529.7717
1543.5293
1547.7068
1550.5751
1551.6400
1555.9671
1562.3792
1566.9804
1582.0927
1593.6352
1598.4026
1605.7877
1606.7701
1607.5963
1607.9741
1609.7079
1610.0542
1611.3035
1613.1544
1615.0134
1617.1653
1621.9767
1634.7896
1636.6792
2987.7996
3002.8234
3006.6615
3016.7486
3048.0936
3049.3055
3055.8016
3056.0478
3060.0051
3071.6101
3078.4456
3079.6208
3103.2884
3108.4392
3135.8675
3137.6898
3151.1115
3154.3019
3165.1831
3167.6557
3168.9766
3176.4414
3176.7168
3180.1866
3183.0665
3184.4163
3188.2427
3189.3020
3191.5151
3202.0202
3203.5075
3210.6638
3212.1779
Report data
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