GENERAL INFO
Title:
/Bach_eth_system Bach_eth_fragmentation
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216562
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C19H23BrO10Rh2
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
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4280.81033971
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9523
0.8124
0.1165
1.2571
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-209.0500
-214.4195
-218.5400
21.4622
5.5890
-15.1639
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4280.81033971
Eh
Zero-point correction
0.404406
Eh
Thermal correction to Energy
0.442978
Eh
Thermal correction to Enthalpy
0.443922
Eh
Thermal correction to Gibbs Free Energy
0.328655
Eh
Sum of electronic and zero-point Energies
-4280.405934
Eh
Sum of electronic and thermal Energies
-4280.367362
Eh
Sum of electronic and thermal Enthalpies
-4280.366417
Eh
Sum of electronic and thermal Free Energies
-4280.481685
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.9659
23.1878
32.4664
34.7108
42.8009
45.4522
47.3432
50.8040
54.5878
57.3316
59.7128
63.4019
69.1567
73.6954
83.8626
88.2294
91.2801
100.1501
114.2577
118.9748
122.4908
126.1843
132.4175
138.0493
146.8731
155.4683
166.9108
176.9651
192.2327
204.5889
215.7454
219.4147
235.3157
236.2037
241.2819
246.5839
255.9985
280.2675
284.2339
293.9986
295.3964
310.3507
311.6579
313.5181
316.2482
329.7547
337.7782
369.5977
372.1630
402.0766
455.1870
491.3393
519.7839
532.2185
544.9978
572.2033
572.9433
587.2006
593.9099
607.4884
620.5900
623.3039
624.2758
639.9884
682.7581
688.7352
699.1795
699.9754
718.8386
726.3879
732.6254
753.0362
770.7754
854.9269
870.5305
898.8862
924.4551
946.9811
952.1118
953.5257
963.5435
968.2165
985.1590
1036.0820
1042.6342
1054.3139
1055.4002
1055.6823
1058.3976
1074.5436
1076.7040
1077.7649
1078.9886
1079.7707
1112.6115
1142.3102
1155.8178
1161.1088
1207.7901
1222.6860
1290.5655
1321.8296
1331.6507
1348.1183
1389.1230
1402.1623
1402.5312
1403.8168
1407.5552
1443.3493
1455.3101
1457.3968
1460.9189
1466.8361
1470.0529
1477.7100
1482.6572
1488.3858
1490.1550
1495.0832
1496.7135
1504.8425
1506.4828
1509.6433
1510.2019
1529.6406
1529.9524
1543.2075
1572.6327
1573.1908
1604.1351
1620.6339
1649.3206
1666.3908
1812.7493
2218.3411
2981.0641
3029.6071
3061.1024
3065.7188
3067.3551
3068.5237
3069.7006
3102.7961
3125.2719
3134.9258
3137.5351
3138.4006
3139.5584
3144.1903
3173.3640
3174.6470
3175.1900
3176.7762
3189.7986
3201.2692
3212.4888
3220.1999
3224.9709
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9523
0.8124
0.1165
1.2571
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-209.0500
-214.4196
-218.5400
21.4621
5.5890
-15.1639
Report data
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