GENERAL INFO
Title:
DB_R
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/32214
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Villar-Yanez, Alba
Formula:
C37H45NO4PAg
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:
-2278.68444765
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
15.0574
11.1106
-2.1156
18.8321
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-329.1865
-278.6810
-259.5291
-28.0402
15.3711
-1.0604
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2278.68444765
Eh
Zero-point correction
0.758255
Eh
Thermal correction to Energy
0.801584
Eh
Thermal correction to Enthalpy
0.802528
Eh
Thermal correction to Gibbs Free Energy
0.678044
Eh
Sum of electronic and zero-point Energies
-2277.926193
Eh
Sum of electronic and thermal Energies
-2277.882864
Eh
Sum of electronic and thermal Enthalpies
-2277.881920
Eh
Sum of electronic and thermal Free Energies
-2278.006404
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2346
19.0120
25.3082
26.9829
31.4680
33.6135
36.4651
40.6240
51.7825
53.2630
57.6094
62.2960
63.6269
69.8820
75.5474
80.6802
82.7965
90.0844
93.5941
114.9496
122.1818
127.7006
134.9968
139.6532
148.7348
156.8563
167.1117
180.6216
204.6233
206.6658
211.3018
214.9875
219.0453
224.5639
237.6555
245.4883
257.2924
289.2287
294.7184
296.0455
302.3695
307.6421
317.7677
323.7689
327.9492
335.3536
349.6252
360.9822
380.2259
387.8340
395.3474
409.8249
417.1940
428.9465
440.0645
444.9642
452.6010
463.0936
477.4314
498.1908
501.1175
502.4961
511.2956
528.3886
536.1554
549.9972
553.9824
586.3286
594.5348
636.0548
636.8655
640.1678
658.6246
663.3650
687.9571
689.4746
725.3423
729.0954
734.3675
742.9721
757.3302
758.8298
779.7354
787.6813
792.1697
800.0080
805.6720
807.6521
812.9915
814.2928
844.8513
849.9431
873.5461
878.2608
880.9237
892.1957
893.1466
903.9478
913.3317
914.3461
917.9818
919.7955
924.8346
926.0538
948.6420
953.9572
975.0073
981.2913
983.5074
991.1953
1001.4740
1005.9703
1021.9665
1025.8938
1029.2880
1029.6776
1031.6418
1031.9977
1032.1128
1048.6880
1051.9069
1069.7926
1070.1968
1078.4801
1082.2997
1085.3021
1085.9516
1087.8638
1088.4403
1090.7985
1108.0961
1110.6580
1113.2878
1114.6334
1129.1870
1143.1908
1144.7192
1146.9701
1154.7258
1156.7502
1159.5574
1165.7845
1168.6546
1177.7128
1197.4461
1199.7853
1200.0853
1202.5039
1212.5712
1219.8026
1229.2401
1231.9275
1241.3576
1243.2774
1256.9379
1271.7402
1289.5589
1290.1352
1290.8635
1294.1036
1299.3640
1300.7681
1306.6174
1309.6097
1323.7188
1334.1837
1336.9412
1351.4863
1374.5204
1377.7385
1380.4888
1381.0792
1381.2546
1382.4967
1383.8191
1384.7197
1388.2830
1388.5309
1391.2157
1392.7935
1393.4737
1404.1802
1406.4782
1410.0346
1424.5457
1471.0141
1472.3454
1476.1099
1489.1324
1491.8161
1492.2155
1494.4831
1496.4966
1496.9220
1497.3125
1497.7037
1497.9527
1500.0064
1502.2067
1504.5403
1506.4963
1507.9420
1509.0238
1515.8968
1521.1486
1534.8147
1549.1955
1558.9281
1634.6564
1638.9791
1659.9186
1662.4968
1671.7856
1682.5446
1698.2655
1780.5364
3005.3019
3012.3176
3049.3390
3049.5525
3052.2322
3052.7291
3053.4289
3053.6275
3054.5518
3056.1770
3056.9208
3057.5142
3074.9257
3096.7477
3112.2308
3114.5232
3114.7705
3115.4652
3116.2615
3118.4754
3121.8131
3121.9746
3126.4786
3127.4119
3136.2183
3137.5730
3139.8393
3154.2279
3171.3128
3198.8367
3222.8229
3223.6528
3229.7140
3229.7969
3231.7883
3236.1835
3236.4053
3247.0414
3248.0126
3253.5850
3259.6275
3263.2840
3265.0373
3269.9139
3712.2464
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
15.0574
11.1106
-2.1156
18.8321
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-329.1866
-278.6811
-259.5291
-28.0402
15.3711
-1.0604
Report data
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