GENERAL INFO
Title:
t10´_nap
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8652
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Kuniyil, Rositha
Formula:
C 64 H 52 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:
-3504.75381686
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7725
21.7267
1.2065
23.1067
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-412.3355
-458.5025
-370.1570
38.0251
3.2047
-20.2112
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3504.75381686
Eh
Zero-point correction
0.954547
Eh
Thermal correction to Energy
1.016831
Eh
Thermal correction to Enthalpy
1.017776
Eh
Thermal correction to Gibbs Free Energy
0.854418
Eh
Sum of electronic and zero-point Energies
-3503.799270
Eh
Sum of electronic and thermal Energies
-3503.736986
Eh
Sum of electronic and thermal Enthalpies
-3503.736041
Eh
Sum of electronic and thermal Free Energies
-3503.899399
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.7064
15.7373
18.2607
22.3006
25.7990
29.0527
31.0584
34.3947
35.7068
41.0943
46.7612
48.9728
50.6964
53.8779
58.7042
61.6712
65.2236
67.3275
73.7190
78.5014
83.9762
86.1062
94.6640
96.0037
97.9045
108.7860
112.6079
113.0492
122.9947
127.4800
131.2404
137.9879
144.7966
146.8387
155.9998
161.9672
170.9959
178.5449
181.7203
184.9697
195.6282
197.0637
206.1858
208.0396
222.4970
223.5854
233.9479
236.8347
237.7439
250.8108
252.1285
260.3046
260.7984
264.2136
268.9969
282.4705
298.9937
302.3744
313.9091
315.0986
328.7620
360.6434
367.7741
373.2928
389.4696
391.5220
398.9901
401.5204
406.6054
408.8898
411.8115
414.5104
417.3039
421.8377
424.5574
429.3414
442.4000
443.5360
448.9438
452.2298
465.8177
467.7132
471.7512
478.1399
479.2780
481.4434
496.4987
501.6320
508.7471
511.8959
513.4629
515.6840
517.2662
520.0264
520.9526
539.2816
546.4661
558.3997
581.2524
596.3855
600.8903
608.8169
613.0637
613.3472
614.4871
615.7907
622.0974
631.2441
642.4435
656.0201
660.2867
669.7756
670.3706
685.0630
686.2641
687.2468
688.8502
689.9516
692.7251
693.5989
695.9577
697.8746
701.7511
711.1167
726.5817
735.1254
736.5132
738.4882
740.3614
741.3216
747.1074
748.5858
752.2178
754.6176
755.5116
758.3054
766.7982
779.8782
781.6043
791.0187
792.1947
806.9311
808.2565
837.1114
838.9059
839.2720
840.2984
850.3132
851.8166
852.2905
861.3291
862.3837
862.9847
867.9282
876.1165
904.2943
909.1822
912.8728
914.6973
918.3645
924.0496
925.0889
927.8044
930.8262
933.4298
937.0327
937.4147
940.3178
941.9035
948.9225
953.2145
954.7622
956.4531
958.7332
959.3213
961.4487
962.4713
966.8604
968.3654
972.6489
976.0309
976.2707
983.8559
984.3883
985.1229
986.3903
996.5756
997.9546
1002.1969
1006.9074
1011.9370
1014.4878
1017.9277
1019.8283
1019.9528
1020.6413
1020.8057
1022.2288
1026.6956
1033.5301
1054.8682
1061.6707
1074.2542
1076.3875
1079.6530
1080.9613
1082.0226
1089.3659
1089.8157
1092.8357
1094.6637
1097.5083
1109.3194
1116.4190
1121.1821
1121.2584
1136.7780
1137.4228
1140.6920
1140.8419
1142.6034
1142.6880
1142.7486
1145.5486
1146.6573
1171.7837
1175.8932
1184.2910
1185.2025
1188.6469
1191.4670
1202.5037
1204.8104
1205.5076
1220.5359
1222.1941
1238.2943
1242.6799
1260.1802
1264.8795
1271.6262
1272.2005
1281.0827
1286.4635
1310.5516
1313.0986
1317.1882
1318.1599
1318.8877
1319.5755
1326.1120
1332.4488
1339.0229
1343.4601
1347.3275
1348.1552
1348.7122
1359.3807
1360.7587
1379.6188
1386.0156
1391.0938
1391.2983
1403.5202
1430.9255
1432.9897
1435.1216
1438.3984
1438.8639
1438.9677
1439.9674
1441.0376
1443.0255
1459.8603
1466.4824
1467.9147
1469.7789
1474.6904
1478.1791
1486.0131
1487.8654
1491.9980
1492.5517
1494.1720
1505.0351
1517.0237
1533.2205
1551.2646
1557.0963
1570.4351
1572.0307
1578.3362
1580.7647
1581.9365
1582.1715
1582.6864
1588.8924
1591.0860
1592.4596
1593.5619
1594.0035
1594.5240
1594.8925
1595.2991
1602.1482
1614.0444
1629.3593
1629.9901
2790.8349
3016.4986
3028.7533
3083.6925
3104.4994
3108.1300
3108.6003
3114.8800
3117.0462
3118.1361
3118.9173
3120.1490
3122.7148
3124.2237
3124.5887
3126.6687
3127.9210
3129.1757
3130.7577
3131.6014
3132.3387
3133.8160
3134.9419
3135.0700
3135.3814
3135.6959
3137.5682
3140.4245
3140.5559
3144.1624
3144.2673
3144.9707
3145.0772
3145.5569
3145.7013
3147.3830
3152.0149
3154.1637
3155.3319
3156.5436
3160.4180
3160.7161
3162.0331
3164.4342
3167.3633
3168.3621
3169.0749
3169.8951
3173.1682
3175.6673
3176.2458
3239.3399
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7725
21.7267
1.2065
23.1066
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-412.3356
-458.5024
-370.1571
38.0251
3.2047
-20.2111
Report data
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