GENERAL INFO
Title:
TS-B_-E_
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29433
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fondevila, Adiran J. De Aguirre
Formula:
C19H15N5O2Pd
Calculation type:
Geometry optimization TS
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Chloroform
Eps= 4.711300
Eps(inf)= 2.090627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1283.11762520
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2433
-0.5980
-3.3027
4.6674
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.5643
-123.6487
-180.6537
1.3801
12.9903
-4.3101
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1283.11762520
Eh
Zero-point correction
0.309258
Eh
Thermal correction to Energy
0.331576
Eh
Thermal correction to Enthalpy
0.332520
Eh
Thermal correction to Gibbs Free Energy
0.257636
Eh
Sum of electronic and zero-point Energies
-1282.808367
Eh
Sum of electronic and thermal Energies
-1282.786049
Eh
Sum of electronic and thermal Enthalpies
-1282.785105
Eh
Sum of electronic and thermal Free Energies
-1282.859989
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-409.9366
25.0495
48.8810
54.5000
61.9886
83.9984
92.0913
107.2938
131.1049
140.5223
148.0867
150.0299
184.8704
192.8426
206.0538
254.4364
262.2631
270.7592
280.4434
281.7145
304.7055
311.5881
313.6808
324.7686
345.2778
384.2973
429.0333
429.9212
438.4955
478.2038
522.3633
525.6945
550.2854
557.6109
570.0302
599.2935
639.8407
648.7248
660.4386
678.0354
699.0614
713.8225
717.3870
723.4177
745.8110
749.0567
753.1057
780.7520
788.9523
794.8514
801.0061
831.2997
866.5432
880.8464
893.0552
896.4797
899.4931
907.6695
969.4437
978.8679
997.8221
1004.0600
1008.1187
1011.4203
1022.4105
1024.5267
1025.0418
1038.1623
1074.6026
1078.8410
1097.7032
1117.1173
1120.0654
1124.3561
1140.2227
1151.8633
1154.8878
1157.8397
1187.5820
1218.3862
1295.7425
1298.9431
1300.2236
1312.7415
1315.1067
1330.0619
1345.6846
1368.0385
1394.1820
1408.2880
1415.1035
1453.5532
1454.4617
1487.6468
1489.3783
1499.1233
1506.8282
1581.4511
1602.4562
1632.2756
1650.2122
1662.3314
1668.0105
1671.1169
1706.7604
3099.9092
3177.0612
3180.1019
3185.3960
3191.0782
3193.3314
3197.8321
3200.8531
3206.5658
3212.8677
3218.0439
3218.2649
3221.9994
3258.7830
3301.6759
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2433
-0.5980
-3.3027
4.6674
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.5643
-123.6487
-180.6537
1.3801
12.9903
-4.3101
Report data
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