GENERAL INFO
Title:
EB_S
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/32209
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Villar-Yanez, Alba
Formula:
C39H49NO6PAg
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE - Grimme-D3(BJ)
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
Atomic radii
SMD-Coulomb.
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2507.51262193
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-20.3863
-1.0476
-1.9383
20.5051
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-391.0992
-283.8643
-305.3488
22.1901
-28.1039
-14.7866
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2507.51262193
Eh
Zero-point correction
0.822557
Eh
Thermal correction to Energy
0.871257
Eh
Thermal correction to Enthalpy
0.872202
Eh
Thermal correction to Gibbs Free Energy
0.735977
Eh
Sum of electronic and zero-point Energies
-2506.690065
Eh
Sum of electronic and thermal Energies
-2506.641364
Eh
Sum of electronic and thermal Enthalpies
-2506.640420
Eh
Sum of electronic and thermal Free Energies
-2506.776645
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.0683
20.6530
24.0438
29.1914
31.2215
33.7367
37.9611
44.9207
49.1428
55.3333
56.2466
57.4131
61.4672
64.2604
67.0917
78.2444
80.0312
81.8352
86.8434
93.5478
97.3307
99.6595
111.6400
117.8212
124.5651
132.6102
138.9106
140.6942
146.6546
150.7507
156.7491
169.8710
182.9702
194.4262
196.1221
202.3985
209.3160
214.4629
220.3011
221.2053
234.4652
241.3671
243.3796
246.0194
254.6819
273.8349
303.1760
303.8305
311.9422
317.4743
320.7890
334.2795
340.8761
356.7559
383.7277
388.1555
392.3699
416.0616
420.9371
423.9869
440.2089
444.8606
447.3719
453.6963
475.2017
482.2559
497.6214
506.7900
512.4450
519.7323
536.4847
540.1284
544.2374
555.5909
565.8286
580.0196
595.3935
600.7056
607.6373
636.7788
639.1585
641.3327
657.8246
660.6445
683.1235
691.2384
722.5341
728.3254
728.8023
732.1481
751.8485
752.9260
776.7242
785.0293
789.9258
800.6425
805.6930
810.3527
811.7126
815.5385
818.2262
849.1769
851.4591
877.3581
878.1886
879.6810
885.6737
890.9790
906.0251
910.6794
917.3760
920.6996
926.9931
927.4972
930.8108
934.2689
947.4100
952.2415
973.4654
987.7761
987.9407
1001.7362
1002.5169
1015.7960
1027.1086
1028.4268
1029.0735
1029.5622
1030.9782
1033.5813
1035.0158
1050.3695
1050.6134
1060.2184
1067.2202
1069.6351
1078.4509
1082.7100
1085.0260
1085.3025
1087.8566
1088.7441
1090.9048
1101.9796
1105.6435
1111.3310
1112.1769
1113.5272
1138.3632
1142.7167
1146.4620
1153.8345
1156.1376
1161.7012
1163.5649
1167.1098
1171.1308
1182.6180
1197.8850
1198.5683
1201.8326
1203.0551
1216.2967
1223.0357
1227.7910
1252.6640
1254.6673
1259.6824
1263.0207
1268.9225
1272.1908
1292.3061
1293.7372
1295.6363
1296.0842
1301.7542
1305.1065
1305.9827
1310.2268
1314.4970
1316.6852
1343.9563
1346.7444
1348.1529
1375.8859
1376.0798
1376.4961
1378.5087
1380.1666
1381.3508
1383.2292
1384.0242
1390.8659
1391.9231
1394.7118
1402.9415
1406.7447
1408.5768
1416.7709
1421.8491
1432.3776
1467.8828
1468.1897
1474.8029
1478.2432
1484.3028
1486.7537
1489.5817
1494.9150
1495.2369
1495.7747
1496.5867
1497.1405
1497.2370
1497.6120
1498.8585
1500.3100
1501.1438
1506.4366
1508.0401
1508.7682
1512.6963
1517.1222
1520.2641
1533.9575
1544.8946
1568.5145
1626.7943
1634.9618
1659.3064
1662.3736
1670.1774
1679.3803
1683.0406
1755.7849
1784.5268
3033.5977
3047.2582
3048.1851
3051.1454
3051.2885
3052.7335
3054.8459
3056.9909
3058.4790
3064.0535
3067.8471
3068.2259
3072.5124
3082.1660
3085.4102
3088.2067
3108.5951
3114.6012
3115.6664
3115.7887
3116.2110
3117.6037
3121.7367
3123.0916
3131.3080
3131.3181
3136.3654
3144.3997
3146.6139
3155.0605
3177.3502
3180.0245
3181.1577
3205.5271
3226.1398
3228.1352
3230.9576
3231.4567
3235.5449
3240.7592
3242.4823
3246.7449
3256.0900
3258.5496
3259.3803
3265.3277
3268.9498
3291.3115
3519.5591
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-20.3864
-1.0476
-1.9383
20.5051
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-391.0992
-283.8643
-305.3488
22.1901
-28.1039
-14.7866
Report data
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