GENERAL INFO
Title:
t12
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8635
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:
-3197.69185075
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.1644
-12.5239
1.8378
15.0626
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-346.2572
-393.3810
-323.1025
4.5418
-0.4913
-6.6042
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3197.69185075
Eh
Zero-point correction
0.860840
Eh
Thermal correction to Energy
0.917971
Eh
Thermal correction to Enthalpy
0.918915
Eh
Thermal correction to Gibbs Free Energy
0.765274
Eh
Sum of electronic and zero-point Energies
-3196.831011
Eh
Sum of electronic and thermal Energies
-3196.773880
Eh
Sum of electronic and thermal Enthalpies
-3196.772935
Eh
Sum of electronic and thermal Free Energies
-3196.926577
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.0444
15.0444
18.7486
25.7381
26.5090
31.1905
32.8864
39.2561
41.7568
43.4554
45.6807
48.3009
53.6793
54.1688
60.1458
60.8276
62.9744
71.9487
73.0978
76.3577
80.6956
83.4989
92.0439
95.9790
101.1690
108.2536
115.3027
120.7530
121.8795
126.4057
131.6232
139.6316
153.5539
164.9425
176.1814
181.4043
188.1119
194.0468
198.0589
213.4441
224.9141
226.0998
232.5811
235.2988
240.8055
248.0821
255.3404
260.3872
263.5736
269.1772
273.1795
289.4510
292.7556
302.0939
313.5532
337.0628
357.2566
367.1266
381.2972
383.4406
395.8124
398.1603
401.4927
406.0608
408.4312
412.9445
414.0818
418.8298
422.0823
423.8090
429.5040
438.3750
443.7305
453.7809
459.6855
462.8967
473.8797
482.8461
492.4092
494.9075
503.8468
505.2592
509.4277
522.9410
525.6803
534.2980
539.4951
568.0359
578.5926
581.6791
607.7831
613.4000
613.9789
614.3280
616.1776
616.3606
617.2238
657.7785
658.3407
670.0831
670.9174
683.0969
685.1028
685.2858
688.1150
688.7110
691.4958
694.2857
696.3927
696.8406
703.4489
711.7625
727.9541
733.3054
737.4971
739.3663
740.2351
743.4250
747.2682
755.1248
756.2235
758.7050
761.8389
791.9031
824.6581
830.7458
832.8091
835.6295
841.7248
843.9818
849.5857
852.4161
863.7073
864.4696
865.6245
879.8528
894.7301
903.9738
907.6917
910.4660
914.2078
917.8529
929.6302
930.6682
941.3995
945.2308
945.6857
950.2117
951.0414
957.3735
958.2778
958.4919
963.0826
963.8494
970.2644
971.3850
973.4535
974.1155
976.3354
979.5097
981.2579
982.5443
984.4496
984.5628
984.9591
987.3648
988.1646
1001.8512
1013.5442
1018.0550
1019.2630
1020.1645
1020.2289
1020.9057
1027.2980
1028.2325
1033.5510
1039.7158
1049.2522
1054.2059
1063.6330
1067.6230
1069.0794
1076.0401
1076.7759
1078.8318
1079.6806
1084.7345
1086.4137
1089.3689
1090.3354
1092.6942
1098.0964
1110.2675
1122.1296
1128.4108
1138.8554
1138.8610
1140.0956
1140.2284
1140.8142
1141.5389
1145.2164
1148.3946
1160.3741
1169.8607
1177.5656
1179.1689
1179.5535
1182.7438
1185.7662
1187.8329
1200.5352
1214.7936
1226.4683
1267.8512
1270.8812
1289.2801
1292.0056
1310.0100
1310.5687
1315.0359
1316.5041
1317.3241
1323.4976
1326.6311
1336.7902
1341.3638
1341.6060
1343.5769
1344.9871
1346.2911
1348.1518
1359.5191
1366.9033
1397.1938
1432.4501
1432.5567
1434.6967
1436.6238
1437.1822
1438.2475
1442.9170
1444.7937
1446.9153
1446.9847
1468.4093
1475.0698
1475.6598
1476.2170
1487.8781
1488.9268
1492.1259
1492.6377
1496.8116
1499.6309
1529.6697
1563.8619
1571.0606
1576.7272
1578.3479
1578.7698
1579.8932
1580.7122
1581.6452
1582.4266
1590.2365
1591.1867
1591.6457
1593.6217
1594.4502
1594.5808
1594.7594
1603.1874
1606.5714
1712.4589
2759.8200
2817.0617
2838.7950
2939.5365
2990.2599
3023.1842
3085.0602
3092.9673
3108.3369
3111.9135
3118.0867
3118.2251
3118.7633
3119.7114
3122.5820
3122.8728
3125.8291
3127.8299
3128.0990
3128.9133
3129.4236
3129.4717
3130.0016
3133.0357
3133.3080
3134.8195
3134.8642
3135.9684
3137.4542
3139.7111
3141.6053
3141.8193
3143.3152
3145.8142
3146.2973
3146.4902
3148.2519
3151.2580
3153.8445
3154.7114
3155.7445
3156.3561
3158.2005
3158.3089
3160.6647
3169.1481
3175.0921
3178.2399
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.1644
-12.5240
1.8378
15.0627
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-346.2572
-393.3810
-323.1025
4.5418
-0.4913
-6.6042
Report data
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