GENERAL INFO
Title:
/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_SR-1reactant
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192927
Program:
Gaussian 09 AS64L-G09RevD.01
Author:
Van der Kamp, Marc: Serapian, Stefano
Formula:
C 27 H 38 N 2 O 6
Calculation type:
Single point Structure
Method(s):
RDFTB
Temperature
298.150 298.150 K
Pressure
1.00000 1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-85.4391170568
Eh
Zero-point correction
0.615342
Eh
Thermal correction to Energy
0.649076
Eh
Thermal correction to Enthalpy
0.650020
Eh
Thermal correction to Gibbs Free Energy
0.543644
Eh
Sum of electronic and zero-point Energies
-84.823776
Eh
Sum of electronic and thermal Energies
-84.790042
Eh
Sum of electronic and thermal Enthalpies
-84.789097
Eh
Sum of electronic and thermal Free Energies
-84.895473
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-164.4453
-7.9871
2.9882
18.7393
20.4166
21.5114
25.5101
30.5807
32.8704
40.6151
47.5824
49.9742
56.9492
66.8977
76.4112
102.2393
122.3333
133.7068
136.1974
142.2805
152.2642
171.0545
209.4344
217.5711
224.6205
252.3788
263.3086
274.1483
298.3808
314.8540
323.0420
331.8169
337.7169
345.7163
348.3491
365.9854
367.0786
376.5020
383.7239
394.0146
400.0207
409.5048
422.5565
431.8228
455.4592
458.1311
473.9049
476.6755
480.0839
484.3946
495.8824
498.9499
518.1861
552.7815
559.0846
560.2221
572.0083
602.2991
620.2622
639.2538
653.4808
665.5759
670.9277
689.1299
721.7978
726.4849
741.2704
758.7628
783.0536
800.6162
802.9460
806.1344
815.0200
849.3550
854.2642
859.0005
869.9865
879.3271
891.5851
904.1015
923.0027
934.1177
947.1572
950.0536
952.8735
969.8454
993.6293
996.8655
1026.6383
1043.8397
1050.4187
1052.1955
1054.5149
1056.6223
1064.6932
1066.5084
1070.5357
1081.7673
1090.3165
1095.2122
1108.4353
1112.9785
1116.6866
1118.4166
1119.9414
1133.7152
1135.1868
1136.4948
1160.5013
1167.1898
1171.7837
1179.6320
1182.9513
1185.4098
1205.4629
1221.5592
1233.7291
1243.8314
1245.1266
1254.0441
1255.9171
1259.6363
1262.7439
1277.7215
1281.7904
1284.4905
1287.9456
1291.2749
1300.2317
1312.8650
1326.4080
1331.3392
1332.9611
1339.2991
1342.9650
1345.9368
1349.9824
1370.8987
1385.9775
1392.8935
1396.8787
1400.9045
1415.6820
1416.2317
1430.9287
1432.8410
1440.0093
1441.6728
1443.2097
1452.6872
1453.7295
1455.7985
1458.4212
1459.1078
1460.4035
1464.5362
1466.5633
1469.4539
1475.8307
1478.7522
1482.0272
1484.8558
1499.7534
1522.8685
1523.8688
1536.4938
1576.6501
1583.5738
1585.4813
1656.9424
1673.2558
1791.4317
1817.2137
1841.0066
1846.8722
2163.0990
2696.7645
2734.4177
2798.4207
2821.2897
2850.5998
2853.5994
2885.5841
2886.8921
2888.1995
2889.4130
2893.0170
2894.6775
2901.5564
2904.4330
2908.3980
2939.6520
2972.5614
2974.9922
2980.1515
2981.7334
2985.1457
2986.5924
2991.5076
3016.4498
3029.8920
3033.9226
3037.1239
3046.1028
3054.2998
3063.3856
3065.4727
3075.3081
3230.5757
3403.6064
3534.6119
3553.7051
3719.4507
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
11.8255
0.2069
5.9128
13.2229
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-422.0328
-342.9209
-376.6075
-86.9202
17.1005
48.1313
JOB
|
Energies
Energy
Value
Units
SCF Done:
-85.4561018627
Eh
Zero-point correction
0.616844
Eh
Thermal correction to Energy
0.652813
Eh
Thermal correction to Enthalpy
0.653758
Eh
Thermal correction to Gibbs Free Energy
0.539094
Eh
Sum of electronic and zero-point Energies
-84.839258
Eh
Sum of electronic and thermal Energies
-84.803289
Eh
Sum of electronic and thermal Enthalpies
-84.802345
Eh
Sum of electronic and thermal Free Energies
-84.917009
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.2772
10.9683
14.0535
16.6703
19.7613
22.2972
25.5950
30.1310
30.7480
31.8368
36.1438
53.0514
55.4071
59.3428
67.2381
92.6866
104.5204
113.8587
125.0419
145.6642
152.1760
160.9901
185.1495
190.4965
205.4862
250.6635
256.2437
259.7584
283.7965
293.8726
320.0467
328.7644
332.9599
339.9463
358.3776
361.9385
372.6920
378.4913
385.0600
401.9720
403.6413
404.2695
417.8888
432.7336
452.0677
462.1240
469.9350
478.6994
480.4244
485.8725
496.4400
501.0334
505.5838
516.3933
562.6894
564.7121
594.9437
603.4252
641.9343
651.4249
655.0650
657.7685
666.3757
671.9176
679.4995
704.1860
727.5690
755.5697
780.4935
800.8656
803.6406
819.9685
829.0504
858.4204
861.1593
874.3600
879.8887
887.4857
891.5399
906.6009
924.2632
933.2860
948.5915
950.6396
959.7154
973.9001
993.9240
994.3632
1031.6343
1041.6225
1042.5037
1049.8035
1050.9219
1051.6727
1056.2828
1061.5497
1065.4202
1065.7719
1081.5235
1098.1268
1102.6225
1106.6797
1109.5052
1112.5217
1123.6110
1128.4973
1133.2087
1139.7008
1165.3182
1171.7312
1172.4598
1174.0555
1193.4685
1196.0266
1199.7103
1224.6695
1233.3849
1242.8110
1244.2090
1248.9092
1253.2985
1258.5666
1263.4631
1266.1368
1275.2746
1277.3299
1280.6646
1294.2383
1296.3482
1307.6728
1325.2018
1326.9777
1331.9151
1334.7049
1347.9158
1348.8788
1349.7225
1373.8709
1394.0346
1397.7842
1399.0978
1401.3937
1412.4117
1415.5335
1423.8613
1434.8489
1439.3056
1442.9861
1446.1497
1450.4429
1452.8828
1455.1444
1460.0526
1460.1469
1463.7102
1464.9253
1474.4622
1477.2323
1477.6924
1480.9595
1487.7264
1505.1174
1514.1110
1519.5767
1521.9872
1566.0680
1582.9041
1584.4545
1633.9440
1657.0753
1735.3769
1815.2828
1816.2684
1845.9866
1886.5340
2727.4045
2757.5511
2779.9915
2810.5525
2811.0358
2821.7726
2823.8081
2844.9041
2876.4586
2882.0287
2886.8297
2891.8297
2893.6418
2895.6334
2902.3778
2909.4929
2930.1291
2968.1025
2971.8657
2978.8835
2980.9228
2985.0047
2986.1576
2996.8364
3004.5017
3031.1763
3034.9965
3036.0942
3039.5465
3056.8947
3062.5129
3063.7770
3066.4458
3388.6342
3434.8150
3546.7027
3546.9114
3710.0737
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.7674
5.3178
6.4665
11.4205
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-369.5227
-336.0538
-438.0987
-88.5552
3.5358
35.1751
Report data
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