GENERAL INFO
Title:
/Geom_Opt ¹Cᴛʜꜰ
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/79465
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Sharma, Akhilesh Kumar
Formula:
C28H37ClN2NiO
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - 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
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1905.41978995
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.8607
13.0313
-1.2607
19.0663
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-202.8005
-215.1619
-207.3993
-32.4453
1.2458
4.9935
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1905.41978995
Eh
Zero-point correction
0.599229
Eh
Thermal correction to Energy
0.634026
Eh
Thermal correction to Enthalpy
0.634970
Eh
Thermal correction to Gibbs Free Energy
0.530437
Eh
Sum of electronic and zero-point Energies
-1904.820561
Eh
Sum of electronic and thermal Energies
-1904.785764
Eh
Sum of electronic and thermal Enthalpies
-1904.784820
Eh
Sum of electronic and thermal Free Energies
-1904.889353
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.4681
23.6539
32.2293
36.4517
39.4162
41.9594
43.6461
51.6827
58.0445
68.6332
70.8871
80.2363
87.7346
92.2804
112.0530
115.6394
121.5477
131.2777
142.3516
163.8976
178.5760
178.8425
214.4583
229.6988
235.1892
238.8389
259.0458
261.9992
274.5623
279.9006
288.1824
288.3805
295.7058
318.4951
320.8341
327.4364
332.1597
341.3273
347.4834
351.3282
367.4308
377.3080
394.6778
399.1934
402.9824
439.1844
442.2341
450.4532
496.7367
498.9482
510.4546
537.9281
559.8198
583.5744
595.1757
616.5297
628.8039
675.8000
687.5008
688.0911
695.7461
715.7449
749.1312
753.9377
755.5773
766.1133
785.1231
820.9600
834.3390
862.2000
863.8311
867.2084
875.2527
886.8299
913.9520
918.8228
920.0437
924.2154
924.5187
931.6684
935.4528
946.6771
947.0982
957.9167
959.3872
973.1400
977.5151
980.2525
982.2179
992.3981
993.5540
1008.3146
1010.8071
1035.9753
1045.7637
1046.1671
1058.4166
1059.6488
1061.1200
1063.3362
1076.0690
1089.2328
1094.9033
1100.7912
1117.7864
1156.8155
1166.8193
1177.3753
1178.3691
1183.5885
1191.8725
1201.0421
1203.8659
1224.6465
1239.4082
1239.8780
1246.1288
1250.5026
1260.3534
1278.4486
1293.0211
1305.2456
1310.5169
1315.9069
1329.6915
1333.8328
1345.7162
1348.5309
1352.0660
1355.9048
1382.4559
1383.5438
1420.0858
1422.3221
1425.7503
1426.9405
1429.6482
1453.1927
1453.6817
1461.1116
1465.4004
1467.1109
1504.2498
1506.4642
1506.6598
1507.3935
1508.5837
1510.3188
1511.0918
1516.3075
1518.6586
1521.7708
1523.6788
1525.4317
1526.9435
1534.0925
1535.1747
1540.2587
1547.8376
1548.0098
1560.3490
1601.9156
1608.2240
1618.5606
1626.6634
1671.8597
1676.1170
2998.5356
3047.8520
3047.9582
3049.2828
3050.3765
3050.5465
3056.9185
3057.4586
3074.3615
3083.2705
3101.4113
3116.4740
3118.2244
3119.1418
3119.2293
3120.8348
3121.6344
3122.2434
3123.1186
3123.5875
3124.3634
3125.0874
3126.5890
3127.2352
3129.7775
3135.7362
3159.5178
3164.9608
3176.9610
3181.7432
3198.3306
3233.9680
3242.4839
3250.3357
3255.1189
3260.6276
3270.9685
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.8607
13.0313
-1.2607
19.0663
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-202.8005
-215.1619
-207.3993
-32.4453
1.2458
4.9935
Report data
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