GENERAL INFO
Title:
Int5
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/319807
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Alves, Erick
Formula:
C17H23NO6Pd
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L
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:
-1294.79901213
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.0227
6.9830
-1.6775
10.7676
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.7105
-152.1053
-155.3159
9.4634
-0.8099
-2.0854
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1294.79901213
Eh
Zero-point correction
0.384320
Eh
Thermal correction to Energy
0.411540
Eh
Thermal correction to Enthalpy
0.412484
Eh
Thermal correction to Gibbs Free Energy
0.325209
Eh
Sum of electronic and zero-point Energies
-1294.414692
Eh
Sum of electronic and thermal Energies
-1294.387472
Eh
Sum of electronic and thermal Enthalpies
-1294.386528
Eh
Sum of electronic and thermal Free Energies
-1294.473803
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.2428
34.5525
44.4801
47.4157
59.3673
62.4095
69.8345
76.1096
84.0637
90.0650
99.6389
105.3177
112.2265
130.9622
147.4391
153.4319
160.7513
170.7041
179.4502
189.4106
195.9462
207.5277
228.5462
236.2826
254.3484
286.7459
300.4860
304.1094
345.9772
362.7136
385.4205
399.4108
456.6585
468.6200
474.7711
501.2329
513.9495
544.5483
561.3839
578.1729
595.2659
636.4497
640.4785
643.1223
646.5383
677.1344
687.8794
729.9894
733.4885
745.1641
763.3369
784.1805
825.9956
870.9126
880.8514
920.5957
931.7626
935.3204
938.9743
953.4452
972.8678
987.9009
993.7946
997.0212
1014.1432
1016.5401
1026.3523
1034.6771
1037.5000
1038.2769
1044.7894
1048.4586
1071.7173
1077.9835
1116.9338
1148.9093
1150.9031
1164.7939
1194.6344
1196.3295
1209.9839
1233.8275
1249.1036
1255.6211
1259.8621
1263.7344
1282.3248
1297.7093
1319.9521
1330.2394
1333.8820
1337.0618
1350.2108
1352.9909
1381.4727
1396.8072
1398.7463
1409.0205
1412.3745
1412.9413
1424.9887
1427.1266
1436.8378
1437.7251
1449.3603
1453.4348
1455.8507
1465.4462
1466.8820
1482.4620
1617.0438
1635.2652
1733.3771
1743.5845
1775.3878
2981.6618
3023.1756
3044.9801
3057.1703
3066.0414
3068.0224
3069.5356
3099.2428
3101.8898
3113.4981
3127.7126
3138.4554
3157.9157
3166.4560
3171.6606
3181.1844
3182.1222
3183.7162
3195.3859
3225.9720
3228.8240
3527.3061
3565.1159
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.0227
6.9830
-1.6775
10.7676
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.7105
-152.1053
-155.3159
9.4633
-0.8099
-2.0854
Report data
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