GENERAL INFO
Title:
/DMF_solvent 4b-cat-II_DMF
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9636
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula:
C58H54N6O2Ag
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 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:
-2867.89993197
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
39.5052
58.8102
5.7730
71.0818
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-40.4429
459.3007
-289.3276
458.5708
11.4504
69.8296
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2867.89993197
Eh
Zero-point correction
1.001687
Eh
Thermal correction to Energy
1.063655
Eh
Thermal correction to Enthalpy
1.064599
Eh
Thermal correction to Gibbs Free Energy
0.902050
Eh
Sum of electronic and zero-point Energies
-2866.898244
Eh
Sum of electronic and thermal Energies
-2866.836277
Eh
Sum of electronic and thermal Enthalpies
-2866.835333
Eh
Sum of electronic and thermal Free Energies
-2866.997882
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7807
18.6216
24.0318
26.8834
29.5300
32.9956
36.4712
39.2352
43.4249
46.6468
47.2558
50.6462
54.5854
63.7015
71.4507
73.3386
76.8606
78.5803
80.0596
81.2391
83.7891
88.2066
92.8895
97.5535
102.1680
102.6198
105.7770
107.6493
110.0566
111.7194
117.1885
119.4356
126.8685
127.4972
133.4289
134.7282
138.9883
147.1036
152.0378
156.7728
169.8367
170.4580
174.7429
175.9325
182.0625
194.9871
200.3898
222.0176
227.2533
232.3105
238.2841
246.9588
250.9114
258.5928
260.6547
264.3639
269.5323
275.9909
277.3449
278.9345
289.2406
296.0982
303.8851
307.4926
326.6730
330.6763
334.5082
337.9115
352.5097
370.1682
374.1366
375.2394
384.1288
387.3268
390.5622
415.8956
416.9679
421.4231
422.3838
424.5168
425.5967
432.2308
439.1046
455.3218
459.8533
463.5913
469.8526
494.1885
498.2280
507.7402
508.9861
565.7976
567.6586
571.0809
573.2245
581.5608
592.7588
601.4478
605.6122
628.3511
628.8269
633.0802
634.6086
640.3651
644.2757
644.7160
646.5972
652.6333
654.7850
655.5043
659.5270
673.4632
693.0338
693.6093
696.7007
714.9984
718.1134
721.7993
725.8580
730.2781
732.7703
749.2378
753.9987
758.2008
763.0379
775.9827
781.8492
794.7934
795.8861
800.1434
804.1459
852.7943
856.1978
857.3485
865.0616
869.0872
875.4011
878.7993
884.1670
888.6650
894.5405
900.5826
901.9892
905.2770
911.0867
916.6666
922.7350
926.6499
929.2361
937.1337
951.0478
959.1573
965.7634
968.0827
975.2639
992.9121
1001.8119
1004.3428
1004.9243
1010.4117
1015.6565
1017.9025
1022.4303
1022.6106
1023.2730
1023.7600
1025.5138
1028.9664
1029.3295
1030.4589
1033.6599
1034.6548
1035.8327
1045.5163
1048.5173
1059.2162
1068.6555
1069.5166
1069.5761
1071.3204
1073.4434
1073.7669
1073.9308
1080.9512
1083.5652
1102.6671
1109.3130
1123.2130
1125.1005
1125.9508
1126.7664
1129.6369
1130.4041
1134.8278
1139.0191
1143.3421
1143.6073
1146.7220
1148.1773
1190.7414
1192.0635
1192.7152
1194.6749
1195.5180
1196.6518
1206.3253
1215.5221
1216.4748
1219.0491
1220.7783
1222.4698
1225.7506
1227.9499
1238.3552
1245.1309
1251.7194
1263.2141
1273.9194
1282.9994
1314.4195
1317.1973
1318.6293
1322.1961
1323.9126
1325.8033
1338.0265
1342.6240
1342.9278
1346.7354
1367.1843
1373.1751
1373.6060
1375.9879
1376.5228
1379.9177
1401.2269
1411.2054
1412.4481
1423.2128
1428.5485
1439.0061
1439.1012
1439.5354
1442.4744
1446.0856
1448.1827
1455.6663
1458.1778
1463.0861
1467.4594
1471.4540
1475.0948
1481.9900
1482.8283
1483.5974
1486.8765
1489.3666
1493.0248
1494.6100
1494.8721
1496.5636
1496.8954
1498.0377
1498.9716
1503.6820
1505.2862
1506.4021
1508.9054
1510.3838
1513.6123
1515.7733
1519.3140
1520.4804
1521.5260
1524.0539
1554.4165
1555.8493
1557.0958
1558.1497
1561.5745
1566.6072
1574.2416
1577.7054
1581.1473
1583.0550
1634.7594
1637.3807
1657.9159
1660.2638
1661.7348
1664.7581
1675.0616
1676.7002
1685.9247
1691.0998
1692.9312
1693.4671
1694.1791
1696.8771
1702.3101
1715.0037
1730.5446
1754.3934
3062.1106
3067.2248
3071.9432
3073.4254
3075.1086
3075.9044
3078.2814
3081.3657
3081.4764
3133.5765
3143.1912
3143.8480
3144.6763
3147.3846
3148.1556
3148.5259
3152.5758
3154.7349
3174.1427
3176.9419
3179.3529
3181.0822
3181.6938
3191.6465
3216.7832
3216.9327
3219.3403
3220.0136
3220.5279
3220.8935
3221.8649
3223.5688
3226.1965
3229.6571
3231.2252
3234.2863
3234.4905
3236.8240
3238.9560
3241.0934
3241.2798
3241.8796
3243.2120
3244.5273
3246.3458
3248.4700
3249.2521
3249.4518
3250.1353
3252.9151
3254.8545
3257.1461
3264.4738
3274.9248
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
39.5052
58.8102
5.7730
71.0818
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-40.4429
459.3007
-289.3276
458.5708
11.4505
69.8296
Report data
This HTML file