GENERAL INFO
Title:
t11-12
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/794
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Kuniyil, Rositha
Formula:
C 54 H 49 N 1 O 2 P 2 Pd 1
Calculation type:
Geometry optimization TS
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:
-3101.68108572
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
17.7345
-3.9611
10.0340
20.7577
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-401.5654
-331.9981
-344.9974
19.3016
-40.9648
-8.1825
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3101.68108572
Eh
Zero-point correction
0.858067
Eh
Thermal correction to Energy
0.913508
Eh
Thermal correction to Enthalpy
0.914453
Eh
Thermal correction to Gibbs Free Energy
0.767577
Eh
Sum of electronic and zero-point Energies
-3100.823018
Eh
Sum of electronic and thermal Energies
-3100.767577
Eh
Sum of electronic and thermal Enthalpies
-3100.766633
Eh
Sum of electronic and thermal Free Energies
-3100.913509
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-922.1504
17.0844
23.1966
26.1874
29.4210
31.9074
35.9894
42.9039
44.2202
46.0510
51.7109
56.1942
58.4550
59.6698
61.8977
63.3669
65.6652
72.9073
78.4481
82.7987
85.0204
89.7151
98.5412
100.7812
106.7622
112.6360
119.5209
120.3742
128.1519
133.2273
143.6953
150.4426
159.9004
162.4574
173.5152
177.3952
184.7535
194.0623
206.0473
211.2729
223.5491
225.4292
235.7824
239.1440
243.5230
245.8486
256.8391
259.8410
264.5106
266.2911
274.5598
293.1510
301.4191
303.9674
315.1762
326.4402
369.0133
370.0503
373.6107
397.2912
398.3042
402.2881
405.7248
409.8782
411.5157
415.6438
420.1315
422.5798
425.4047
427.5967
444.3486
451.0374
457.5293
462.3026
473.5351
483.5758
483.9340
487.3879
497.9947
504.7818
510.5342
512.2076
519.7444
523.5353
538.5262
545.2956
580.2226
581.5316
597.0066
608.1492
612.1862
613.4872
614.2018
614.6082
616.0492
620.0380
635.2135
645.7641
659.6546
670.0352
680.0244
683.5555
686.4578
687.9690
690.7270
693.3511
695.5782
696.7657
697.7111
699.3560
710.1638
718.9755
726.5167
729.3234
731.9468
738.6048
739.1231
740.9480
745.7531
755.1386
755.8546
791.7599
810.8427
814.3007
822.6812
827.8279
835.6683
836.5963
837.6162
842.7971
848.3205
849.2897
860.8751
866.0826
896.3545
904.9614
908.3225
919.1947
921.7305
921.9791
928.1163
933.1594
940.3739
940.4717
944.8092
949.0724
951.8375
957.8269
961.6046
962.2545
963.1257
964.8568
967.4224
968.9645
970.9281
974.3279
975.4783
978.6257
980.2500
983.6084
984.1174
985.7878
986.4679
988.5189
999.6661
1009.5327
1010.7352
1019.0427
1019.6595
1020.6778
1021.5254
1026.7040
1027.2189
1033.6049
1052.5600
1055.7284
1056.4279
1061.9713
1066.1287
1075.8478
1076.3738
1078.9679
1080.3184
1082.2749
1083.1783
1090.1102
1090.8685
1092.8277
1108.9147
1109.4855
1121.9219
1123.9770
1136.4794
1139.8509
1140.1120
1140.4287
1141.9981
1145.8302
1146.6818
1153.1410
1164.0807
1172.2829
1177.9027
1181.6757
1182.6418
1184.9697
1187.2604
1189.7228
1199.3912
1202.0732
1263.6747
1274.5690
1287.5025
1306.8475
1310.9131
1311.9201
1317.1793
1322.1009
1323.4242
1325.7228
1332.2448
1337.7414
1338.4618
1344.1522
1345.8853
1346.5479
1347.6740
1356.3903
1358.2398
1379.9234
1385.3938
1390.8587
1411.5481
1432.1785
1434.3758
1436.4115
1436.6659
1438.7327
1439.2647
1442.5037
1444.3346
1446.7715
1457.5181
1466.1680
1467.7548
1470.4016
1475.7301
1478.2717
1487.1259
1490.0042
1491.1951
1492.7212
1493.3352
1494.2458
1498.0643
1538.6200
1549.3989
1570.9671
1576.3516
1579.1705
1579.7625
1580.9726
1581.7551
1582.7180
1590.8125
1592.1956
1593.5023
1593.7942
1594.7523
1595.4921
1600.5802
1603.1799
1643.9092
2835.3138
2921.9861
2932.3298
2936.7884
3031.1344
3050.9293
3090.4022
3095.0654
3108.8906
3111.6797
3113.1335
3116.5320
3119.8237
3121.1800
3123.2796
3123.5944
3124.1846
3124.7053
3126.6044
3126.9083
3130.7716
3131.3191
3132.2761
3134.0505
3134.3482
3134.7260
3135.2627
3137.1769
3138.2249
3142.7825
3143.2220
3143.5558
3143.6331
3144.3443
3144.4447
3145.1073
3146.6082
3149.0833
3153.3436
3155.0157
3157.1777
3160.0312
3160.6122
3162.8406
3166.1619
3170.3014
3174.0556
3421.4243
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
17.6319
-3.8798
10.0660
20.6703
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-400.9953
-331.9078
-345.0932
19.0788
-40.9894
-8.1045
Report data
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