GENERAL INFO
Title:
TS_C_D_don_c7_me
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216072
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Laconsay, Croix
Formula:
C23H26O8Rh2
Calculation type:
Geometry optimization TS
Method(s):
RPW6B95
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1715.94481172
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6975
-2.3694
-0.8167
6.2244
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.3536
-201.4485
-197.2317
-5.0699
-3.4469
-2.7538
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1715.94481172
Eh
Zero-point correction
0.456122
Eh
Thermal correction to Energy
0.490716
Eh
Thermal correction to Enthalpy
0.491660
Eh
Thermal correction to Gibbs Free Energy
0.388349
Eh
Sum of electronic and zero-point Energies
-1715.488690
Eh
Sum of electronic and thermal Energies
-1715.454096
Eh
Sum of electronic and thermal Enthalpies
-1715.453152
Eh
Sum of electronic and thermal Free Energies
-1715.556462
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-258.8871
21.1521
27.3542
32.2987
39.8749
40.4027
44.7510
49.7256
61.5423
64.3817
67.9003
82.7084
86.0654
94.7549
108.9155
119.9248
127.9794
139.5211
142.7646
148.0863
168.7662
179.2485
193.6243
203.2048
216.3405
225.5468
237.4716
242.6937
243.8369
246.1983
258.6672
265.5976
291.0646
291.2735
295.3847
298.5721
302.3489
318.0138
321.6668
325.6324
336.2580
344.6733
375.3962
382.1519
384.4356
414.8492
424.8747
434.7778
493.1822
509.0908
575.4614
577.9593
588.8446
592.9994
595.3806
612.2155
615.9803
625.8012
627.8255
628.2638
628.9032
666.0762
692.6236
712.8903
713.5138
719.4443
731.3101
733.2463
738.4093
747.7194
777.0246
824.4482
858.6456
864.9695
894.1869
918.9511
948.5655
957.0873
965.6572
967.6806
975.7925
977.7009
978.2136
984.8835
987.5194
991.6113
1008.0028
1015.4733
1020.1329
1028.1536
1028.5959
1029.7138
1030.8066
1034.1309
1051.3208
1053.4005
1053.7374
1055.2099
1055.5743
1068.9197
1101.1963
1117.4698
1139.3430
1169.8439
1172.5300
1186.5230
1192.2043
1204.5779
1211.1585
1272.6332
1328.5723
1335.5695
1359.0285
1360.3300
1360.8159
1362.5535
1380.9913
1388.8731
1409.2345
1437.6842
1438.0585
1438.2451
1439.2574
1452.3474
1452.8665
1453.3567
1456.9469
1461.1352
1482.2738
1484.6052
1485.6077
1503.9680
1504.1999
1505.5249
1517.1806
1532.3426
1539.6582
1635.8388
1639.5699
1652.4858
1654.6288
1660.8213
1683.0738
1699.7783
1726.6635
3078.1435
3088.9836
3089.4357
3089.5736
3090.1116
3170.2656
3178.5533
3179.0226
3180.0711
3181.1240
3196.2670
3201.1267
3206.3303
3211.3364
3218.6836
3219.8638
3220.2143
3220.6803
3221.4500
3223.9025
3231.4150
3233.6421
3235.3898
3253.5678
3263.7790
3284.0471
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6975
-2.3694
-0.8167
6.2244
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.3536
-201.4485
-197.2317
-5.0699
-3.4469
-2.7538
Report data
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