GENERAL INFO
Title:
alpha_int_4
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/5136
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
0.968890
Eh
Thermal correction to Energy
1.060869
Eh
Thermal correction to Enthalpy
1.062019
Eh
Thermal correction to Gibbs Free Energy
0.848235
Eh
Sum of electronic and zero-point Energies
-5035.513215
Eh
Sum of electronic and thermal Energies
-5035.421236
Eh
Sum of electronic and thermal Enthalpies
-5035.420086
Eh
Sum of electronic and thermal Free Energies
-5035.633870
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1704
19.9451
22.2462
23.3111
31.4440
33.3662
43.8645
57.0037
62.2064
73.1319
79.8754
86.6104
93.6285
102.3316
112.6790
112.9691
127.3528
143.0222
163.6751
169.1040
170.5074
173.5353
184.3224
185.7438
195.3991
204.5533
212.6513
215.3420
216.1836
223.4538
228.2127
234.2953
243.1047
246.4089
250.9958
254.4045
255.3796
257.6248
263.6803
276.2532
277.8272
281.7240
282.5949
296.4715
296.7692
297.6336
299.4799
302.7635
305.2331
309.3864
311.4450
314.6070
328.0786
336.4434
339.3252
344.6734
355.9222
360.7638
365.4455
366.8304
372.5536
377.6307
381.0107
386.8724
389.8259
392.9763
395.2069
404.5983
409.4295
414.4986
415.9427
417.2600
417.7538
421.3767
427.9167
433.9487
437.1774
439.6654
447.0245
452.5374
458.0577
464.1500
471.8907
473.4179
478.5357
483.9614
490.5304
494.4642
496.8014
499.7604
501.7771
505.5393
514.2184
518.9951
521.8098
525.9067
526.3125
530.8021
536.5601
543.0194
546.4822
548.5544
553.5468
555.4748
557.9859
558.5913
564.1321
566.8870
568.3128
571.5201
573.1562
575.7679
579.6367
585.8598
596.0985
602.0601
620.4934
629.7855
636.4082
641.3919
644.5359
648.2790
651.2892
653.9335
665.4750
668.1930
673.7336
678.4653
679.7135
681.8713
688.2067
689.8374
690.1556
693.6565
699.7583
701.9893
702.9023
708.1122
711.8433
713.7913
714.9055
721.5768
722.1927
723.4199
726.2786
728.0970
729.1017
730.6930
736.6176
740.0459
744.3743
746.1886
748.1610
753.1814
753.2868
753.6374
756.2217
757.7388
758.8670
760.8680
761.2521
762.9747
764.1029
764.6998
765.7908
766.5074
767.9689
772.1337
775.0475
777.3053
778.4395
779.5211
779.6885
781.7182
789.0476
791.7973
793.7383
796.6971
800.5273
804.7183
807.5868
817.3807
817.7030
840.1473
843.3632
845.5367
846.2221
874.4013
876.8413
887.0495
897.5598
904.4310
905.6181
905.8525
910.2758
915.3184
919.4709
928.0665
928.7663
941.3801
945.6407
950.9499
952.4253
955.9064
958.2733
959.6546
959.8176
967.6410
977.7639
978.6190
978.9753
982.8958
1006.4366
1011.8245
1015.2202
1018.4075
1018.7060
1020.8394
1029.9938
1035.3615
1042.3131
1058.4465
1063.5277
1064.3382
1067.9688
1073.9810
1080.1577
1085.3943
1090.8384
1093.7056
1096.4797
1097.5797
1109.7639
1116.8361
1117.0655
1119.4044
1129.6595
1133.8514
1147.9061
1148.6313
1157.8005
1159.1879
1169.6393
1184.2039
1193.0082
1193.6684
1196.0480
1202.8843
1206.4773
1206.9444
1208.9858
1212.2284
1224.5843
1224.9150
1232.8468
1233.6593
1234.9807
1251.1109
1251.5638
1259.0433
1262.4059
1266.1079
1268.3536
1269.0356
1270.6821
1280.5558
1285.1986
1286.1704
1291.1577
1293.7055
1294.5286
1298.7989
1301.6545
1307.1575
1309.6413
1310.0281
1313.4053
1314.3821
1314.5413
1316.2112
1319.4726
1327.3683
1327.9075
1328.6003
1331.4818
1333.2125
1343.4156
1344.3505
1346.1550
1350.0203
1351.3056
1352.7338
1356.4577
1358.5547
1364.6304
1366.7200
1369.5727
1372.3300
1381.0383
1385.9023
1386.5955
1398.9435
1400.2435
1405.1215
1408.7666
1412.3635
1415.4677
1416.7301
1418.5247
1421.4977
1429.7438
1430.9461
1432.7049
1432.9390
1437.3591
1438.0641
1442.3496
1447.7240
1448.1051
1449.2500
1450.5226
1451.7118
1454.2951
1456.8941
1458.5041
1461.7129
1465.2475
1466.8921
1467.4601
1473.6264
1484.6867
1485.9054
1488.6645
1491.8233
1493.6576
1495.0361
1511.2491
1515.1859
1525.8688
1527.0841
1537.2686
1541.8575
1549.2740
1551.4179
1551.7299
1556.4604
1557.0716
1561.9209
1590.8232
1593.0024
1594.1990
1601.6382
1602.5902
1605.9537
1607.2454
1607.3092
1609.0522
1609.9236
1611.1764
1615.0753
1615.7895
1624.2212
1636.3129
1636.4229
1636.6683
1744.1165
2483.3485
3014.2687
3041.8106
3044.2274
3045.2866
3048.9176
3049.1507
3057.3531
3061.9245
3078.0259
3111.3362
3132.2258
3135.1389
3140.2849
3146.4296
3149.5190
3156.2142
3159.4714
3174.0457
3178.3511
3179.5286
3180.0544
3181.4673
3182.4561
3182.6756
3190.5949
3191.1125
3194.2149
3195.0674
3203.7067
3206.9328
3212.9771
3224.4301
Report data
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