GENERAL INFO
Title:
L5b_S2_NH3_TS_exo_trans
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9031
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
Biosca, Maria
Formula:
C 47 H 61 N 1 O 3 P 1 Pd 1 S 1
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2974.37229749
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0490
-12.4528
-3.7879
13.0584
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-271.9276
-251.7289
-315.3650
-12.1696
-4.3367
24.7080
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2974.37229749
Eh
Zero-point correction
0.982511
Eh
Thermal correction to Energy
1.039831
Eh
Thermal correction to Enthalpy
1.040776
Eh
Thermal correction to Gibbs Free Energy
0.890465
Eh
Sum of electronic and zero-point Energies
-2973.389786
Eh
Sum of electronic and thermal Energies
-2973.332466
Eh
Sum of electronic and thermal Enthalpies
-2973.331522
Eh
Sum of electronic and thermal Free Energies
-2973.481832
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-266.9374
11.4258
14.8497
18.0851
26.7964
31.0710
34.7146
40.7653
45.0657
45.7467
49.9103
56.4648
61.6264
65.4725
67.3072
70.8681
77.7310
86.9443
90.1647
96.0501
98.3216
105.7157
113.0347
121.6011
127.8003
129.6704
133.9692
140.0609
144.6779
148.7423
155.6807
163.4859
165.3367
167.7076
173.9643
178.9358
184.8463
192.4421
194.7700
199.3686
214.9913
220.9554
222.9108
228.8705
230.3884
232.6900
233.1717
244.6649
255.4665
263.3952
269.1091
272.5949
274.1036
279.7595
285.9281
287.7719
290.9960
298.1557
321.2009
325.3849
327.5434
336.4640
339.2881
348.1603
354.3354
354.6813
355.4013
360.7093
364.6408
367.0758
377.7127
383.6312
392.8039
398.2005
404.4629
415.3620
419.8148
421.4926
433.9111
442.5293
456.5201
457.8949
463.9639
467.1386
474.9533
477.1749
502.3010
509.9399
511.1109
515.4082
525.5999
528.2129
532.3182
535.5503
539.4501
541.3089
544.8383
560.4505
580.8544
587.1556
605.3895
622.3271
624.6169
625.7354
632.7661
646.3981
654.4747
670.5025
677.0898
697.9453
718.2986
731.8567
732.8617
755.0286
757.6532
769.0576
773.1474
786.5997
789.6809
794.0060
795.5117
806.8659
816.6743
822.9237
833.3746
836.2207
855.5791
867.0917
880.6560
883.9661
887.1741
890.7649
893.6289
902.0611
902.9366
913.1722
914.7880
924.6863
927.5968
942.6695
943.1650
944.0279
945.4500
948.7301
950.3482
964.5955
976.1403
976.4691
992.2188
995.9683
1011.1937
1021.6103
1023.1588
1024.4369
1025.9502
1030.5834
1037.7010
1039.9157
1040.5080
1046.7800
1052.9716
1054.5872
1055.4264
1059.5283
1061.9292
1063.0357
1064.3026
1066.7732
1067.1152
1070.5048
1071.9165
1075.5979
1077.7104
1081.5371
1082.6367
1093.4993
1107.2182
1130.8421
1131.3247
1149.0484
1171.8198
1174.0611
1184.9699
1185.3783
1190.4270
1197.3123
1200.7897
1201.7943
1229.5364
1233.2670
1235.4153
1238.6625
1239.3423
1239.8277
1241.8994
1250.1629
1251.0759
1254.1043
1262.5032
1278.0462
1281.0533
1285.8292
1286.2703
1287.0264
1293.1229
1294.9907
1310.1570
1320.6607
1320.7484
1330.7859
1336.5142
1340.8359
1365.6274
1370.0696
1378.3345
1390.7025
1410.2859
1417.0896
1417.5522
1419.4505
1419.8975
1421.9375
1424.0742
1434.8594
1436.9920
1438.2917
1441.1139
1445.4446
1445.9159
1445.9897
1447.6732
1452.7247
1454.6227
1465.4696
1467.2094
1489.3426
1493.0334
1500.4100
1500.9560
1502.8687
1505.4464
1506.2176
1506.3317
1507.7025
1508.6058
1509.0585
1510.5721
1511.5020
1512.7167
1515.9938
1516.3549
1517.8071
1519.1733
1519.5873
1520.2307
1521.0404
1521.5231
1522.5566
1524.0354
1524.3238
1526.4431
1526.5404
1527.5722
1531.4660
1533.0141
1534.3688
1547.4316
1547.7837
1600.9174
1605.1464
1628.8087
1635.2625
1637.1191
1640.1548
1647.3338
1661.4555
1686.3121
1688.6447
3039.2767
3040.0130
3040.4985
3043.9137
3044.8671
3045.3973
3045.6597
3046.8438
3047.0346
3047.5949
3050.4425
3051.1995
3054.0310
3055.3768
3056.5609
3057.2081
3067.4806
3072.6677
3086.6398
3087.9359
3091.4560
3094.4095
3101.8395
3102.1418
3106.5946
3106.6090
3107.2417
3108.4481
3108.6869
3108.7102
3110.5974
3115.9184
3116.7655
3119.3320
3119.9747
3122.1575
3127.2218
3128.3745
3131.5294
3136.5157
3145.8699
3154.0687
3159.2006
3161.3235
3164.1932
3181.2149
3184.8265
3191.8056
3192.1991
3200.0047
3201.5059
3205.7095
3213.6202
3215.0948
3228.8450
3229.7292
3231.5859
3249.6393
3458.6779
3591.5538
3599.4796
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0489
-12.4528
-3.7879
13.0584
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-271.9277
-251.7290
-315.3651
-12.1696
-4.3366
24.7078
Report data
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