GENERAL INFO
Title:
t11´
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8653
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Kuniyil, Rositha
Formula:
C 56 H 48 O 3 P 2 Pd 1
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D - 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 (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3197.69858002
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7860
10.1981
0.4698
10.2392
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-349.4548
-369.4240
-346.4920
11.6698
-4.8940
1.0101
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3197.69858001
Eh
Zero-point correction
0.862336
Eh
Thermal correction to Energy
0.919622
Eh
Thermal correction to Enthalpy
0.920566
Eh
Thermal correction to Gibbs Free Energy
0.765355
Eh
Sum of electronic and zero-point Energies
-3196.836244
Eh
Sum of electronic and thermal Energies
-3196.778958
Eh
Sum of electronic and thermal Enthalpies
-3196.778014
Eh
Sum of electronic and thermal Free Energies
-3196.933225
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.0713
12.8039
21.0127
24.8111
26.0307
29.3491
33.4741
38.9817
39.3008
41.4203
44.7418
46.8903
51.0057
53.0930
60.1012
64.1906
64.5319
67.7460
69.4455
71.7459
74.5381
81.1817
83.7276
88.3876
96.7834
102.9265
112.7721
118.2763
126.1514
128.7038
139.8926
146.9751
150.7527
158.3847
165.7579
181.9131
187.8518
193.3200
198.9587
213.0967
216.7905
218.1697
223.1285
228.7854
233.7170
238.6948
251.2924
256.6096
258.9796
259.5559
269.7652
278.2362
282.3461
298.3307
317.5114
363.5736
366.6906
385.3495
393.5962
395.3891
397.9502
401.3645
402.4491
405.1155
409.2786
410.2860
415.4882
417.8156
424.7177
426.7478
439.9459
442.1109
449.3317
463.2048
466.7400
471.6836
480.2260
489.4398
495.1699
499.8788
508.5779
509.8021
513.2021
516.9522
518.8050
537.9294
562.5979
580.8088
583.7822
609.4340
613.4871
613.6591
613.8206
614.7352
616.5125
618.0867
629.6599
646.7634
658.0144
666.9086
682.4128
683.9703
684.3384
685.6212
686.6434
688.6831
690.7382
691.6707
692.5802
692.9999
695.7244
710.1771
712.7925
721.2229
724.2655
735.6307
736.1016
738.0650
740.8447
741.5989
750.3710
751.8045
761.4137
790.4666
819.8581
829.9548
832.6989
834.7156
836.3422
841.5140
843.9621
844.1549
857.4707
863.6091
872.0724
879.8499
897.0050
899.8063
900.5730
903.9017
911.7681
912.4189
917.7171
920.4564
926.1390
930.8730
938.3911
942.6661
947.4911
949.6419
950.9252
955.0948
956.4373
958.0421
960.2497
962.9324
967.7397
969.4146
970.7863
971.5009
976.5957
976.6953
979.6183
982.8772
984.0553
984.5803
985.0809
987.1903
1007.4297
1015.3478
1017.1876
1018.1674
1019.1470
1020.1000
1020.2334
1026.2872
1032.1049
1033.2513
1037.2853
1053.5506
1057.3193
1059.6998
1067.7969
1074.0448
1076.3445
1079.2930
1082.5003
1085.5201
1086.5709
1089.4068
1089.9566
1090.6942
1091.9153
1106.5203
1110.6097
1117.4640
1138.8745
1139.7019
1140.2071
1140.6925
1140.9137
1141.1688
1141.8710
1143.2970
1165.1693
1174.6055
1180.2086
1184.0800
1185.2605
1186.6287
1191.0317
1194.6556
1211.3094
1226.0843
1244.0312
1259.7532
1270.8159
1283.1133
1304.2108
1306.4503
1309.4345
1312.2321
1312.9124
1314.9068
1321.1774
1323.4219
1329.7579
1334.7130
1338.3623
1341.6038
1342.2341
1344.5338
1347.5009
1355.0749
1362.5556
1365.8789
1391.1849
1423.6469
1430.8082
1434.6517
1436.1021
1436.5711
1437.1742
1439.6534
1443.8585
1445.4653
1450.4794
1463.3300
1466.6188
1471.9645
1481.3876
1483.4103
1486.8784
1488.5925
1491.1571
1506.4323
1511.7549
1517.4609
1568.4417
1575.3470
1576.4526
1578.0405
1578.1037
1578.6213
1580.0305
1588.3686
1589.6706
1591.3428
1591.8643
1592.4615
1593.0857
1593.4622
1602.3849
1611.4096
1666.5343
1724.3264
2892.8774
3001.1660
3012.9745
3062.3923
3076.4046
3085.9282
3097.8583
3109.7577
3112.2769
3115.5297
3116.6033
3117.7047
3118.6233
3119.0369
3119.3308
3123.1565
3123.6206
3124.5512
3125.2807
3126.8058
3128.1705
3128.8585
3130.7604
3130.9123
3132.0435
3133.4962
3135.2859
3135.6521
3137.0229
3139.1482
3139.8716
3140.6166
3140.7979
3141.9115
3141.9978
3144.4122
3146.8432
3147.7977
3148.4381
3149.0494
3150.7414
3151.5947
3153.4115
3155.1287
3155.2847
3170.5794
3180.3492
3594.6734
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7860
10.1981
0.4698
10.2391
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-349.4548
-369.4240
-346.4920
11.6698
-4.8939
1.0100
Report data
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