GENERAL INFO
Title:
TS2_(freq)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/24778
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Villar-Yanez, Alba
Formula:
C24H29N3O4
Calculation type:
Single point Structure
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1397.13542538
Eh
Zero-point correction
0.508981
Eh
Thermal correction to Energy
0.534828
Eh
Thermal correction to Enthalpy
0.535772
Eh
Thermal correction to Gibbs Free Energy
0.452509
Eh
Sum of electronic and zero-point Energies
-1396.626444
Eh
Sum of electronic and thermal Energies
-1396.600597
Eh
Sum of electronic and thermal Enthalpies
-1396.599653
Eh
Sum of electronic and thermal Free Energies
-1396.682917
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-263.7710
27.9971
33.5684
37.0063
45.9756
53.8330
66.2908
74.8014
89.6607
98.3611
103.2322
109.9344
124.6933
138.3367
144.7160
180.9773
186.6509
213.3615
241.8049
257.2002
272.3685
291.5330
309.8205
318.3576
325.3421
344.9169
370.1138
374.4199
417.9839
424.0031
425.7967
466.0752
472.1120
478.9725
486.3672
500.9945
521.7272
533.8931
600.3524
605.5361
616.8142
630.4101
634.2900
636.1822
640.3054
684.2448
705.4570
716.9009
722.1126
727.0554
734.5499
738.1746
765.9947
775.8583
784.2363
809.8906
854.5167
877.1911
885.4470
885.9481
898.4448
905.2226
906.4082
920.8637
938.0937
944.0855
947.0693
959.2397
959.8092
967.0362
993.7441
1004.0887
1014.6728
1019.6099
1020.8598
1022.3024
1031.5022
1032.2147
1035.6378
1041.1650
1052.5128
1058.6556
1063.4746
1076.9877
1086.8289
1106.5347
1108.7558
1112.2929
1130.7650
1132.4029
1133.3857
1145.1017
1172.5270
1174.9389
1175.8491
1190.0806
1197.5330
1208.1988
1212.2356
1212.9782
1227.8329
1238.5158
1247.6694
1251.0022
1256.5581
1261.3463
1286.6905
1302.7060
1310.6619
1320.4697
1337.0688
1337.4622
1340.4353
1353.3061
1359.4565
1361.8181
1364.0370
1366.0949
1379.5053
1386.1920
1394.9248
1396.0412
1405.2438
1428.5064
1447.7004
1473.7583
1479.2424
1483.5500
1488.7118
1490.4803
1492.7296
1496.2370
1506.2695
1512.9754
1515.3190
1533.9658
1537.8638
1604.9632
1652.7177
1657.1574
1672.9681
1677.4312
1678.4093
1717.3608
1742.6117
2791.6071
2944.5305
2985.1284
3033.2495
3038.7956
3043.3176
3049.6538
3069.7898
3071.3260
3089.4539
3108.7904
3118.2661
3121.1679
3127.0704
3131.3454
3133.8774
3135.8540
3152.2189
3185.7178
3186.7874
3192.9458
3195.1483
3202.4886
3205.6675
3211.6814
3213.6448
3218.5167
3220.5829
3553.6054
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.4080
10.8508
-1.9673
14.4956
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.8763
-205.0651
-158.4456
0.5373
14.8785
-3.9564
Report data
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