GENERAL INFO
Title:
alpha_int_2
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/5134
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
0.967194
Eh
Thermal correction to Energy
1.060039
Eh
Thermal correction to Enthalpy
1.061189
Eh
Thermal correction to Gibbs Free Energy
0.846164
Eh
Sum of electronic and zero-point Energies
-5035.493688
Eh
Sum of electronic and thermal Energies
-5035.400842
Eh
Sum of electronic and thermal Enthalpies
-5035.399692
Eh
Sum of electronic and thermal Free Energies
-5035.614718
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9567
17.5646
26.9076
32.0800
40.1031
47.0916
53.0891
59.0915
64.2919
74.4325
78.9352
82.9945
85.9032
95.3336
105.0745
117.3549
124.2288
140.6104
148.4683
157.6546
167.9950
175.1837
184.8063
187.0813
196.2962
203.6307
203.9208
213.3690
218.3322
218.7375
223.4977
225.8755
236.6270
241.2977
246.0008
254.1322
255.0006
257.5469
261.6813
263.4377
271.0391
282.4161
286.0120
294.2225
298.5286
298.8056
302.8524
304.7021
305.3417
311.4834
313.6339
315.9530
319.1053
327.7669
330.3614
333.5201
338.9518
343.3977
344.8986
349.7260
351.1441
366.5169
367.7721
372.5246
380.3059
383.1195
387.2748
389.8115
400.3841
409.7138
413.7273
414.9747
415.5739
415.9423
416.8574
421.5159
423.0373
433.7077
437.4552
439.5029
450.7872
463.8408
464.2677
466.3306
479.7924
484.4894
485.6524
487.0414
494.6976
498.0452
499.5553
510.6741
512.0809
514.7545
518.2381
523.0270
525.5948
526.1823
527.1795
535.2464
538.3116
544.7011
545.8765
550.4031
551.7649
555.3249
556.9120
557.6465
558.3571
560.4937
568.1587
568.6942
574.1684
575.1185
582.9375
583.3050
586.0503
616.3701
625.1407
630.4290
642.9714
647.2916
648.6427
653.0209
653.7124
665.7549
667.8110
671.3362
679.8445
680.2428
681.7970
682.4480
689.5735
690.1179
690.7028
700.3861
700.8122
704.7564
705.8198
707.3075
708.5993
716.2378
716.9720
719.8327
721.8298
723.3674
727.7337
732.1555
732.3578
737.4303
741.3750
746.4786
747.5609
750.0778
754.1074
754.9446
755.6434
756.9374
757.0502
758.1785
758.2477
758.5147
759.5697
762.6403
764.2457
764.4320
766.5960
766.6727
767.4065
767.5811
775.1714
776.3786
777.2672
778.6081
778.9175
779.2074
788.6023
788.8704
794.0250
799.6296
803.3810
803.8918
806.8573
814.8679
815.4788
844.2922
847.7355
848.2160
849.4373
883.3468
883.8769
895.9316
903.2886
905.1636
915.6996
919.5045
921.6909
924.2668
927.7472
931.4582
946.7062
946.9036
947.6014
952.0571
957.0225
958.4116
960.5936
961.7231
971.4545
972.7615
977.9321
980.6749
986.1485
989.6326
1014.6973
1016.8058
1018.7097
1021.1986
1031.4234
1036.9259
1053.4970
1060.1624
1062.0262
1074.2913
1076.2461
1079.1750
1085.6918
1087.2967
1088.5863
1090.6932
1091.6629
1100.9417
1101.5536
1103.2628
1113.5021
1115.6124
1116.2807
1144.6297
1155.1984
1166.1708
1171.7719
1184.1927
1184.6726
1191.3970
1192.5942
1194.6653
1195.8807
1197.7575
1203.4040
1205.2290
1211.1712
1213.6177
1216.5948
1235.5704
1241.7823
1251.0272
1253.6870
1254.1203
1255.9421
1258.9795
1264.4676
1268.6986
1278.0881
1278.9006
1279.3586
1282.8060
1284.1140
1287.9854
1289.6771
1298.0451
1300.2488
1302.0421
1302.5799
1312.3081
1313.2143
1316.0707
1318.0499
1319.8383
1321.1236
1322.5390
1322.8614
1331.8057
1334.7559
1338.2118
1341.8419
1346.3087
1347.1023
1348.3806
1348.5782
1349.9349
1353.2776
1354.6369
1358.3650
1362.9618
1363.6031
1365.0011
1374.2421
1379.1156
1380.3407
1381.3707
1387.4001
1398.8011
1401.2577
1405.0116
1406.7282
1416.2449
1418.3613
1418.4228
1421.0329
1429.5066
1431.4282
1431.9950
1433.5241
1434.4024
1436.2891
1436.7105
1441.5173
1443.2199
1448.8431
1449.3602
1450.0675
1451.3741
1452.7717
1454.8714
1456.8996
1458.0890
1459.9804
1468.5787
1469.1983
1469.5910
1471.5166
1481.4169
1484.3530
1487.8507
1488.7381
1493.0852
1496.7438
1512.0116
1516.5208
1523.5985
1526.0422
1536.2859
1540.5586
1548.3613
1550.2708
1551.4244
1555.2020
1556.8338
1562.3504
1592.8018
1593.6173
1603.2395
1604.9013
1605.3679
1607.0799
1607.6848
1608.6765
1609.1087
1610.0528
1611.9690
1613.0446
1615.1711
1635.6118
1637.6041
1671.7001
1703.1161
2990.6510
3000.5072
3009.5340
3013.9049
3052.6882
3052.7395
3054.6465
3057.3898
3060.5670
3062.4396
3083.0751
3094.2962
3096.0706
3124.7591
3126.0676
3137.0548
3149.1355
3152.1474
3163.1171
3177.1619
3177.2139
3177.9134
3180.1419
3181.1878
3182.4966
3187.6588
3189.2231
3191.2497
3198.1918
3203.4149
3204.5806
3208.7693
3212.2208
Report data
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