GENERAL INFO
Title:
t11
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8615
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:
-3197.69976201
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4995
11.6437
2.1691
11.8545
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-346.5483
-377.2592
-344.3898
18.4949
6.2056
-2.8163
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3197.69976201
Eh
Zero-point correction
0.862081
Eh
Thermal correction to Energy
0.919463
Eh
Thermal correction to Enthalpy
0.920407
Eh
Thermal correction to Gibbs Free Energy
0.765272
Eh
Sum of electronic and zero-point Energies
-3196.837682
Eh
Sum of electronic and thermal Energies
-3196.780299
Eh
Sum of electronic and thermal Enthalpies
-3196.779355
Eh
Sum of electronic and thermal Free Energies
-3196.934490
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.3699
15.2721
16.9551
22.4220
23.6275
27.4799
33.6296
35.2257
39.9619
44.0554
44.3514
46.1084
50.7584
53.4285
55.4531
60.3348
62.8315
62.9540
64.7238
69.0241
70.9513
80.4716
81.9720
92.6765
95.1306
104.5642
111.6335
118.8274
125.0868
130.3167
134.4018
142.6214
147.7642
158.5317
163.9687
184.0501
186.8954
196.8402
201.5477
214.5752
215.8100
219.5589
226.7737
231.1311
238.9914
244.6934
249.6277
255.1410
258.9369
260.1408
269.1217
276.3733
297.9575
305.0867
314.9975
361.6884
362.5392
373.3992
392.8740
395.8868
398.5664
399.6420
400.5189
402.4547
403.5228
407.9195
410.2357
414.9555
419.0326
426.2672
432.1610
440.5048
447.0852
454.6197
457.7122
465.1487
471.1183
479.5213
493.1131
498.4070
499.2945
506.2698
517.7815
518.4013
531.8780
536.2860
542.5019
580.9740
585.9715
609.4638
613.0704
613.6768
613.7851
614.6200
615.3573
617.0927
643.3482
656.9514
658.1296
666.8592
678.7870
682.6982
683.0948
686.1841
688.4590
689.3039
690.5939
692.1236
694.0651
694.3405
696.3803
710.2918
720.3274
725.1948
735.3018
737.4588
739.4961
739.6993
741.7678
745.6943
749.2453
753.5075
758.1311
790.9070
813.3426
834.7041
835.4307
836.8060
842.1220
843.1262
846.9360
854.3293
857.4205
863.5147
864.3006
873.1183
899.3472
901.0862
902.0162
904.5350
910.1316
912.0777
914.3487
923.0613
923.2270
931.6271
935.3278
947.7617
948.7346
950.5858
951.6617
954.0247
955.8486
959.3581
962.3647
965.3699
971.4763
972.2252
974.6942
975.2673
975.2820
977.0675
979.3237
983.0519
983.7776
984.1408
985.0819
986.2325
1005.3983
1012.9413
1017.1352
1017.7325
1018.3978
1019.6326
1020.5959
1025.9980
1032.6594
1033.5078
1041.1803
1042.6146
1052.8058
1058.9507
1068.9744
1075.3545
1075.8705
1079.5936
1083.2736
1085.1657
1086.8347
1088.6123
1088.9371
1089.2138
1098.2255
1106.7411
1119.4923
1138.5488
1139.2228
1140.1240
1140.7570
1140.8573
1141.1779
1143.2555
1144.5480
1158.3023
1165.2519
1174.1649
1174.9535
1177.0876
1184.7082
1185.8168
1191.1654
1194.2883
1196.4082
1208.9548
1247.2936
1262.4555
1268.8196
1290.3222
1301.7247
1303.6919
1309.1189
1311.7522
1313.3755
1316.4192
1321.4739
1324.9567
1325.3205
1334.3735
1337.6752
1338.4589
1340.5179
1341.8681
1346.7000
1348.5354
1354.2535
1358.0532
1408.7492
1412.0223
1431.7394
1434.5865
1435.6318
1436.3466
1436.6165
1437.9557
1440.2843
1445.3948
1447.9446
1463.3830
1469.4167
1471.3700
1478.8001
1484.0424
1485.8074
1486.2132
1491.2643
1505.3825
1508.3923
1521.0432
1568.4370
1573.3382
1575.8707
1577.5849
1578.0965
1579.1645
1580.1825
1588.4754
1588.5113
1590.8528
1591.4542
1592.0121
1592.5975
1593.2542
1600.8281
1607.2199
1660.5922
1724.4306
2853.1890
2975.1007
3009.4305
3057.9936
3066.6595
3090.4177
3109.4275
3110.4076
3113.3316
3114.4485
3115.5845
3115.7990
3117.8945
3118.1390
3118.4090
3120.8173
3121.7168
3122.4395
3125.0120
3125.6124
3125.8623
3128.7928
3129.6376
3131.0175
3131.2742
3132.5581
3133.2105
3135.9773
3138.0589
3138.7228
3139.4638
3140.7894
3141.4046
3141.8478
3142.0262
3144.7609
3144.9363
3147.7274
3149.0787
3149.1936
3149.9534
3150.6890
3154.0870
3154.9266
3158.3853
3170.9803
3200.3254
3637.1373
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4995
11.6437
2.1690
11.8545
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-346.5484
-377.2593
-344.3898
18.4950
6.2056
-2.8163
Report data
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