GENERAL INFO
Title:
beta_ts_1
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/5138
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
0.965982
Eh
Thermal correction to Energy
1.057933
Eh
Thermal correction to Enthalpy
1.059083
Eh
Thermal correction to Gibbs Free Energy
0.847142
Eh
Sum of electronic and zero-point Energies
-5035.478592
Eh
Sum of electronic and thermal Energies
-5035.386642
Eh
Sum of electronic and thermal Enthalpies
-5035.385492
Eh
Sum of electronic and thermal Free Energies
-5035.597432
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-373.4421
14.4500
20.8765
25.4566
37.6477
47.5558
50.7463
59.9918
61.3275
67.6202
72.7537
79.7025
83.1694
93.8339
99.1691
109.9962
113.8660
131.1079
139.1277
154.2115
159.4554
170.6860
183.1878
187.1461
193.3294
197.7191
203.8542
210.5093
215.2487
220.6930
225.8257
227.8617
230.4476
238.9011
245.6674
250.7400
256.6137
258.9747
262.8174
270.0627
273.6508
280.6482
283.3380
292.0370
300.6152
301.2126
305.2337
305.7212
307.8526
316.3050
318.1007
321.5312
324.9963
328.5554
331.4881
333.9396
336.7367
339.2997
344.1339
346.8635
349.0961
354.7143
368.2354
369.4341
378.5991
384.2534
390.6574
391.8535
402.1158
403.9299
410.2261
413.4616
414.3658
416.8932
418.9364
421.3014
424.6120
436.0536
437.2077
438.9843
458.0038
459.5676
465.6597
467.5011
476.6973
479.4972
489.1374
492.0456
497.2831
498.6634
500.9524
511.0918
511.8611
513.8625
520.5477
524.4730
525.7169
526.6444
527.6009
528.3926
537.6982
544.4967
545.3128
546.6869
553.1543
554.1069
557.0459
559.3067
560.0232
567.2653
571.2517
574.3722
575.2560
578.7957
580.1961
584.2240
588.2126
606.1468
624.9913
630.5668
640.2652
646.1298
646.9033
651.9102
652.8948
665.8895
670.0611
670.9869
677.8988
679.9845
681.7044
683.7293
689.2189
690.2211
692.1150
698.7940
703.2008
704.6111
705.8009
713.0954
713.6758
715.9420
717.5967
720.6022
722.5705
723.7122
727.4628
728.3928
730.9542
736.6010
743.0837
743.5883
746.0382
748.0391
750.0190
752.5238
755.2529
756.5445
757.1699
757.7207
758.5129
759.8106
760.5808
762.1119
763.1932
764.4695
765.3192
766.2919
767.0954
771.4658
773.8209
775.9784
777.9625
778.8209
778.8526
782.2617
787.3526
788.1765
794.4201
798.7122
803.3818
803.6583
813.4236
816.2097
817.7470
841.8479
847.1272
848.3272
848.8206
882.0521
885.0824
897.6566
902.8991
904.4068
913.9569
917.1068
917.3049
919.7046
928.0339
930.8024
937.4948
942.9569
951.5164
953.4268
955.4802
958.5493
960.5712
962.9570
968.8092
970.9475
971.9592
979.3350
981.8361
999.8747
1010.0742
1017.2154
1019.3602
1020.2318
1021.1351
1052.6589
1060.4903
1060.7516
1061.7349
1068.0480
1075.1682
1076.9281
1079.4182
1084.2481
1091.0133
1092.0946
1093.9178
1096.3432
1099.5195
1107.3844
1112.6891
1113.1266
1116.0034
1144.6523
1155.5272
1162.6282
1174.0541
1180.2679
1184.1336
1187.4639
1192.0457
1192.1643
1192.9259
1194.5114
1198.2517
1198.3103
1209.1562
1212.3592
1219.3984
1234.6971
1235.8066
1237.3957
1249.9836
1251.7785
1255.1201
1259.2143
1263.0198
1263.8163
1265.1693
1276.6587
1280.1723
1281.9209
1282.1277
1286.9192
1293.4609
1297.3004
1300.5603
1301.1088
1302.2158
1311.9224
1313.4240
1314.1597
1314.8697
1316.6814
1321.9882
1329.5004
1330.8755
1332.5316
1335.4039
1335.7599
1339.8750
1343.8616
1345.0237
1348.2692
1350.1552
1354.0482
1355.3627
1357.6292
1360.0529
1363.9662
1368.1109
1369.1404
1373.9665
1375.9325
1382.1558
1383.5921
1390.3118
1396.5668
1400.7687
1402.8048
1409.5780
1412.0099
1415.2714
1419.1143
1421.0111
1427.3284
1432.9474
1434.1790
1434.4465
1437.8271
1438.6280
1439.5138
1442.1065
1442.6930
1445.2786
1447.5927
1448.7613
1451.6513
1452.4081
1455.1167
1457.0597
1458.1556
1461.5131
1464.6368
1468.9006
1469.8583
1478.2019
1479.9210
1480.5951
1485.8913
1487.1408
1493.4027
1495.5729
1504.7854
1513.3454
1517.6352
1520.3274
1523.9160
1527.7914
1541.5916
1546.3384
1549.3195
1552.7171
1555.7118
1558.5214
1560.6796
1576.2670
1586.1986
1592.6591
1603.5997
1606.4197
1606.8619
1607.0616
1608.2592
1609.4510
1610.3297
1610.8875
1613.2127
1614.3075
1616.4960
1635.4785
1637.7889
2992.5705
2995.5575
3005.0414
3021.0755
3048.9289
3051.9274
3056.8495
3058.0599
3058.5841
3061.2935
3089.0207
3089.9022
3103.0760
3113.3139
3135.0467
3139.9285
3143.0055
3156.0344
3156.0596
3170.0343
3173.7359
3174.1812
3178.3749
3181.1316
3183.8099
3187.4441
3189.4622
3190.3934
3192.1948
3203.3695
3204.4888
3212.0180
3213.0932
Report data
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