GENERAL INFO
Title:
R1s
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/26101
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C22H26BBr3N7O2AgS
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-9672.05337562
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7269
-2.9860
2.0474
5.1959
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-252.0641
-269.6701
-270.1616
13.1622
-25.4027
-3.1467
JOB
|
Energies
Energy
Value
Units
SCF Done:
-9672.05337563
Eh
Zero-point correction
0.471472
Eh
Thermal correction to Energy
0.511605
Eh
Thermal correction to Enthalpy
0.512549
Eh
Thermal correction to Gibbs Free Energy
0.393685
Eh
Sum of electronic and zero-point Energies
-9671.581903
Eh
Sum of electronic and thermal Energies
-9671.541770
Eh
Sum of electronic and thermal Enthalpies
-9671.540826
Eh
Sum of electronic and thermal Free Energies
-9671.659691
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.9649
16.4772
17.9862
21.4921
27.6772
40.4569
42.7581
60.2766
63.0732
69.6818
73.4138
80.5284
84.3850
93.6774
102.1338
104.7584
120.0908
120.6824
123.0087
132.0323
143.4031
149.3970
156.7127
160.0174
162.6660
164.4137
169.4999
175.9009
186.0713
187.9227
198.7816
208.5462
216.8880
219.5946
227.1036
240.2249
258.8226
261.2409
268.1311
269.1962
279.2640
282.0618
284.3482
293.5770
311.9771
334.0119
339.7598
357.6458
369.5480
384.1548
404.6572
416.6387
427.7914
445.6220
468.2480
507.1863
516.0674
524.1165
532.9979
543.8781
550.1579
591.3298
605.4640
607.3006
620.6653
645.0395
646.6275
652.1359
659.6039
673.8487
689.9137
692.5578
695.3411
703.1280
711.0138
712.4635
745.6446
812.0674
827.2486
851.5860
852.2079
856.9377
862.0759
874.9939
918.1399
972.6327
982.1267
1019.2908
1029.8621
1033.4122
1037.2238
1037.8132
1044.9992
1053.6256
1059.2978
1071.3707
1075.1506
1077.8767
1079.3201
1079.4174
1079.9270
1081.9552
1085.7825
1110.1252
1112.6186
1114.0152
1120.0842
1121.5385
1155.0253
1157.4012
1206.4412
1212.7168
1215.3406
1221.8331
1236.9824
1240.4432
1247.3151
1252.9991
1342.9482
1355.0166
1379.8045
1386.1064
1408.4214
1434.0598
1434.9608
1435.9137
1437.0424
1438.1619
1440.8966
1444.2545
1447.1638
1464.6064
1468.1621
1473.1023
1492.6573
1493.0121
1493.2073
1495.9381
1496.0951
1496.3257
1496.7403
1497.7160
1499.3351
1501.7767
1508.0849
1514.0342
1518.0973
1524.6284
1526.0646
1529.8436
1535.7385
1538.2855
1570.4711
1578.0789
1586.9500
1621.3606
1649.2560
2669.0166
3045.9586
3055.2559
3057.4882
3060.8491
3065.6349
3068.3506
3068.9457
3101.6284
3115.7602
3115.8584
3119.1129
3126.2809
3130.4965
3133.0341
3134.3634
3147.1657
3151.5245
3154.3098
3156.5838
3160.3860
3165.3325
3197.8299
3202.2297
3223.5060
3231.1276
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7269
-2.9860
2.0474
5.1959
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-252.0642
-269.6701
-270.1616
13.1622
-25.4028
-3.1467
Report data
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