GENERAL INFO
Title:
Products_S
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/32185
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:
-2507.55528383
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.5411
-4.6323
6.0490
15.5373
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-304.6770
-284.7078
-337.9175
-3.4707
15.8318
14.6866
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2507.55528383
Eh
Zero-point correction
0.822538
Eh
Thermal correction to Energy
0.872009
Eh
Thermal correction to Enthalpy
0.872953
Eh
Thermal correction to Gibbs Free Energy
0.732947
Eh
Sum of electronic and zero-point Energies
-2506.732746
Eh
Sum of electronic and thermal Energies
-2506.683275
Eh
Sum of electronic and thermal Enthalpies
-2506.682331
Eh
Sum of electronic and thermal Free Energies
-2506.822337
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1178
18.6131
22.9067
25.2699
30.0518
32.8323
35.4363
35.9307
40.8520
44.1903
49.5869
54.4824
57.5067
59.1681
60.8563
64.8907
69.8727
72.0415
74.9556
80.1297
82.7339
85.1550
85.7624
99.5008
108.0480
119.8393
129.1233
138.0557
139.8361
145.6404
147.7506
156.9444
162.4602
182.5113
182.8355
191.5304
192.6084
209.1258
217.4042
220.2620
234.2351
238.5517
249.0968
255.6225
260.5319
267.7814
272.9640
292.3115
312.4681
320.4949
323.4460
324.5468
342.5559
352.4002
360.9283
387.6469
392.4256
406.6979
414.7570
419.2687
421.6811
425.1312
439.1010
444.6847
463.6319
465.2996
469.8896
491.9505
511.4158
512.4759
517.4717
526.9759
529.7722
540.8693
557.2709
580.0231
584.8029
594.7887
602.7730
632.0135
636.0296
637.8126
659.1160
672.7941
688.8993
715.4932
722.6360
731.3007
733.7530
736.7982
764.3669
775.9459
781.5348
789.3449
793.0133
800.8910
802.1337
811.0916
813.7596
815.9465
847.3333
851.4051
876.9235
882.0801
885.7560
894.6500
900.9659
913.2357
920.0963
922.6209
923.2557
926.9057
928.5364
930.7934
948.8560
953.2286
973.7775
987.6451
998.7493
1006.4936
1014.4781
1025.6636
1027.5792
1029.0160
1029.5235
1030.3851
1032.0577
1033.3031
1035.9770
1045.6120
1050.1833
1052.5979
1059.0884
1071.2683
1072.5235
1075.5756
1080.9680
1084.2883
1085.5164
1088.8308
1090.1309
1092.9067
1104.5915
1107.2434
1109.0957
1112.9594
1116.7298
1124.5577
1139.7217
1147.4009
1151.0284
1154.8173
1155.9260
1158.5823
1164.4329
1164.6937
1167.2724
1196.6076
1199.3684
1203.2394
1203.8534
1215.5755
1221.6511
1224.3662
1239.7844
1243.9307
1252.7215
1257.5593
1272.7463
1292.9766
1294.2320
1295.4827
1301.2632
1303.7729
1310.6801
1313.6763
1316.4116
1329.7430
1336.5823
1343.8587
1347.4311
1350.3179
1374.2460
1376.2878
1379.2717
1380.1613
1381.9078
1383.4122
1385.3239
1385.5499
1392.1026
1392.6937
1393.7958
1404.1397
1406.2440
1409.6675
1411.8016
1413.0274
1414.6043
1438.2271
1468.3636
1468.6730
1477.6603
1483.1241
1486.3169
1488.2652
1489.8681
1491.5509
1494.9827
1496.1166
1496.6417
1497.2766
1498.2503
1499.1134
1500.1859
1501.5205
1502.9151
1507.0608
1508.3360
1510.5935
1514.0090
1517.8551
1521.0163
1534.7023
1534.8569
1543.6296
1567.3570
1619.4961
1628.1215
1636.9508
1661.6554
1662.6386
1671.0123
1684.1897
1722.5642
1784.5320
2991.5830
3031.2030
3044.4435
3045.0475
3050.8463
3053.3265
3053.8234
3055.7114
3056.8884
3059.6396
3060.7148
3064.6491
3069.2557
3072.6667
3082.2420
3102.8872
3111.7273
3116.5017
3116.8063
3118.8784
3120.1065
3122.0898
3124.7521
3125.1826
3129.4265
3132.1981
3136.2000
3138.3689
3154.4110
3156.5668
3157.5238
3160.9801
3176.1871
3200.2421
3219.0925
3225.4985
3230.3359
3230.8695
3232.2489
3237.5044
3238.3823
3248.3855
3249.0279
3251.8986
3259.1724
3259.6945
3262.3988
3262.8007
3269.2326
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.5411
-4.6323
6.0490
15.5373
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-304.6770
-284.7078
-337.9174
-3.4707
15.8318
14.6866
Report data
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