GENERAL INFO
Title:
TS6
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/24769
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Villar-Yanez, Alba
Formula:
C29H35N5O5
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
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:
-1775.99993241
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-22.7787
-8.0046
-6.7418
25.0678
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-246.7478
-231.9395
-207.4777
-2.3239
-11.3983
-7.7670
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1775.99993241
Eh
Zero-point correction
0.616661
Eh
Thermal correction to Energy
0.651248
Eh
Thermal correction to Enthalpy
0.652192
Eh
Thermal correction to Gibbs Free Energy
0.547352
Eh
Sum of electronic and zero-point Energies
-1775.383271
Eh
Sum of electronic and thermal Energies
-1775.348685
Eh
Sum of electronic and thermal Enthalpies
-1775.347740
Eh
Sum of electronic and thermal Free Energies
-1775.452580
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-931.7836
16.2043
18.9430
23.8803
27.3241
35.6105
44.9731
53.8043
55.1341
56.3045
64.5616
72.3931
80.4410
91.5913
98.1707
109.7311
121.3611
126.5540
132.6297
140.1570
144.2529
179.9818
197.3636
201.7974
204.9749
208.7461
229.0694
235.1954
241.6066
278.4847
284.8283
306.7865
311.1876
324.8592
329.3289
350.0374
356.5207
365.4607
384.3984
395.4596
418.5584
427.4417
433.2976
461.0980
470.1073
471.3750
490.6409
497.5065
512.6256
518.9555
540.8867
556.2916
596.3468
613.4843
614.9435
618.8867
637.0856
638.0850
644.7434
656.7222
666.6948
688.1623
698.2122
719.9127
722.3410
728.3908
732.9951
734.7421
756.5275
763.4700
772.1414
778.8285
785.3519
809.5357
852.2688
876.0506
880.7842
891.4571
895.6396
903.3463
906.0232
909.3680
921.6121
926.1258
938.9524
941.3885
956.9935
961.1627
969.3430
979.1878
992.0200
1004.6420
1014.2444
1020.6868
1024.9811
1025.8231
1033.4236
1035.7399
1040.4133
1042.6402
1044.5691
1050.7092
1051.3672
1060.7014
1063.7877
1077.5507
1095.6732
1104.4978
1105.2784
1116.0664
1119.9011
1122.3079
1132.5001
1137.4630
1141.7283
1143.3981
1154.2422
1166.8703
1175.4902
1176.4003
1179.1940
1209.3789
1211.6239
1212.3386
1219.8591
1223.9281
1226.2619
1247.0644
1256.3756
1257.7841
1262.0811
1274.5352
1289.4833
1294.5021
1295.4665
1312.9347
1316.0626
1326.5020
1336.5231
1337.3873
1344.7055
1349.6735
1358.3544
1362.4041
1365.5027
1365.7420
1382.9321
1389.0479
1397.2052
1400.5409
1407.5386
1419.1807
1423.1783
1440.1617
1450.6143
1451.5181
1463.7469
1470.7851
1471.9599
1479.8015
1482.2791
1484.8705
1489.6329
1491.1286
1491.9745
1500.5852
1506.4981
1510.8749
1519.0102
1524.9722
1538.4610
1541.8542
1548.3481
1582.2379
1599.4269
1624.7715
1656.1014
1659.4548
1675.2762
1679.8074
1696.5926
1837.0433
3020.9313
3021.2348
3023.9877
3026.0897
3027.7858
3050.6059
3065.5127
3067.5823
3081.2944
3086.4978
3088.8693
3099.7474
3107.3065
3125.3229
3132.0596
3133.8208
3135.9332
3138.0107
3141.8162
3150.2700
3189.8246
3192.0944
3198.1597
3200.4461
3206.6573
3209.1410
3217.4049
3220.3876
3220.9974
3224.0013
3271.3671
3288.3357
3292.8560
3640.2947
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-22.7787
-8.0046
-6.7418
25.0678
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-246.7478
-231.9396
-207.4777
-2.3240
-11.3983
-7.7670
Report data
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