GENERAL INFO
Title:
/template-3/Pd_Ag ts1-PdAg-(OAc)2-MPAA
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/236949
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Fernandez, Gilberto
Formula:
C52H40F2N7O9Pd2Ag
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP RMN15
Temperature
353.000 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-18259.8756875
Eh
Energy
Value
Units
HF
-18259.8756875
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.8686
1.5456
-1.6659
8.1901
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-497.3953
-406.0453
-433.7937
15.1993
14.4186
24.5640
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3661.52878716
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3994
-0.9356
-3.0123
8.0436
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-484.6198
-408.7668
-425.5261
-9.1155
3.0289
17.7415
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3661.52878762
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3996
-0.9330
-3.0128
8.0437
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-484.6242
-408.7577
-425.5287
-9.0880
3.0302
17.7345
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3661.52878762
Eh
Zero-point correction
0.833015
Eh
Thermal correction to Energy
0.925103
Eh
Thermal correction to Enthalpy
0.926221
Eh
Thermal correction to Gibbs Free Energy
0.689782
Eh
Sum of electronic and zero-point Energies
-3660.695773
Eh
Sum of electronic and thermal Energies
-3660.603684
Eh
Sum of electronic and thermal Enthalpies
-3660.602567
Eh
Sum of electronic and thermal Free Energies
-3660.839005
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1127.0369
10.1635
13.5246
18.3026
24.4197
25.1329
25.7322
30.0556
33.6662
35.6713
42.1057
45.0115
49.7318
51.1343
54.6041
56.8744
58.3425
63.8050
65.3319
68.6939
71.7783
74.8989
82.0348
84.4949
87.7943
90.3527
95.7920
97.4618
97.7650
103.0912
104.3531
107.5202
116.7882
121.7549
123.5777
133.2948
137.2079
142.0406
143.3812
156.1885
158.2394
160.2052
164.4972
173.9391
180.6497
182.9108
186.3432
186.8223
189.8646
192.8125
199.2298
204.8030
208.6811
218.7831
221.0166
229.3980
233.7560
237.5701
244.6851
249.7067
251.8925
253.7617
255.5336
262.4951
264.1889
269.6632
273.2002
280.2184
281.2039
283.0612
287.8088
290.5272
299.2601
301.9029
307.7662
327.4792
330.9417
337.8336
349.0513
351.8245
376.1260
386.5231
388.0770
398.3263
411.1613
414.0963
433.8727
436.7124
438.4059
441.2897
451.9290
462.0473
465.6168
473.2917
478.3370
481.1048
502.9802
505.0739
514.3184
521.1108
524.7713
527.9751
538.6484
543.0376
546.8628
549.6413
552.2179
553.6270
559.8430
562.8848
574.5292
577.0463
582.3978
591.4552
593.9247
595.9457
600.1391
605.3983
606.7166
611.2466
615.3599
633.3284
637.5464
654.5571
656.7933
659.6488
660.9720
667.2140
670.7986
681.0650
696.8384
699.5659
701.8384
708.3940
741.5150
742.0780
748.9219
761.6145
770.1814
771.8340
772.3806
778.3529
785.9677
787.3383
790.5313
804.3684
807.0183
809.2526
815.7401
822.8874
827.1150
834.9094
842.9435
843.1892
851.2160
855.6755
868.4718
887.0844
912.7629
926.4958
939.9622
942.1235
944.0375
948.4088
950.8741
959.8948
962.9177
973.2988
975.3254
976.6222
976.7040
978.9085
982.7127
990.5450
1002.6606
1005.1730
1010.5786
1020.8439
1022.8274
1027.6242
1029.5744
1030.6177
1032.0985
1032.4086
1034.6523
1035.3258
1036.9390
1038.0375
1042.6624
1047.9280
1054.2739
1054.9294
1064.5306
1070.3709
1076.1998
1079.0673
1090.3757
1094.6730
1097.5956
1103.6362
1126.8378
1128.3017
1135.4954
1140.7956
1141.5633
1146.9535
1161.5984
1164.2108
1175.2461
1178.5126
1181.4018
1203.4181
1203.9812
1211.0412
1217.6679
1219.4224
1222.8823
1225.7194
1229.9217
1244.7536
1255.7238
1262.5547
1269.6125
1276.4455
1289.4431
1310.3604
1322.6768
1329.2217
1331.4738
1337.6458
1344.5862
1349.3969
1354.0092
1355.1182
1360.2108
1362.0303
1363.8947
1368.1908
1372.5869
1382.4055
1400.1513
1402.3292
1403.8073
1405.2051
1409.1357
1411.0917
1411.5678
1415.0803
1417.8409
1426.6972
1427.1462
1428.7727
1431.5269
1437.9218
1441.5711
1445.9589
1470.3745
1480.6518
1482.6886
1484.2031
1492.9692
1493.8591
1495.6623
1502.3523
1508.0443
1518.5312
1521.5977
1528.5887
1532.3123
1534.3169
1535.0214
1557.9670
1561.5546
1649.0216
1655.5779
1657.1178
1661.8746
1662.4507
1667.1900
1670.8434
1671.0492
1682.7753
1688.2498
1691.0964
1691.5735
1692.3299
1694.1096
1726.9461
1745.3446
1796.8586
1809.3440
1857.6547
2408.5474
2410.4377
3064.1784
3064.9564
3073.2848
3082.8444
3093.4377
3098.2957
3145.5284
3152.4808
3164.5430
3175.8365
3177.6650
3180.0335
3193.0746
3196.9342
3200.3490
3216.4272
3220.4685
3224.4501
3226.3425
3227.8565
3229.0950
3231.8842
3232.8184
3240.0470
3241.4550
3242.7773
3243.1081
3244.6932
3245.0432
3249.6444
3252.2136
3254.5059
3263.1919
3266.7121
3267.5345
3267.5620
3269.1396
3276.1912
3642.5208
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3995
-0.9329
-3.0128
8.0437
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-484.6238
-408.7573
-425.5286
-9.0878
3.0305
17.7346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3665.52485530
Eh
Energy
Value
Units
HF
-3665.5248553
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.7196
-0.1640
-4.1316
10.5626
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-506.0019
-393.5742
-413.5336
-11.8776
1.3123
24.1487
Report data
This HTML file