GENERAL INFO
Title:
TS_D_E_don_c7_me
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216068
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:
-1716.01586433
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3539
1.7941
-0.4598
2.9952
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-213.0650
-203.8444
-204.7617
-8.7701
5.4405
4.6473
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1716.01586433
Eh
Zero-point correction
0.456963
Eh
Thermal correction to Energy
0.491557
Eh
Thermal correction to Enthalpy
0.492501
Eh
Thermal correction to Gibbs Free Energy
0.387805
Eh
Sum of electronic and zero-point Energies
-1715.558901
Eh
Sum of electronic and thermal Energies
-1715.524307
Eh
Sum of electronic and thermal Enthalpies
-1715.523363
Eh
Sum of electronic and thermal Free Energies
-1715.628060
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-454.4555
18.4318
23.8081
33.6901
36.4704
38.4545
48.9312
51.7158
56.6526
61.6445
65.4518
72.7223
76.9383
83.7908
89.2820
98.5194
104.6074
122.9085
130.3695
138.0470
151.5077
153.9062
188.7958
204.7366
217.4757
220.7234
235.8231
240.1651
241.1766
245.0569
247.5786
254.7404
286.7803
289.9718
293.7037
297.1345
320.6749
326.9743
328.9218
344.2026
350.0914
364.2272
378.4592
383.7279
389.1404
413.6899
430.6916
521.5984
543.0551
577.6062
579.7397
593.3785
597.0770
598.7387
613.8046
614.5816
625.7424
627.9460
630.8507
633.1385
672.6994
685.3207
714.8751
715.4744
736.3114
738.6874
743.5279
760.2910
777.4601
787.7831
800.4401
811.1951
838.9749
885.4425
889.4864
912.3296
931.3579
944.5231
967.0493
975.4882
979.1195
979.9446
983.6166
990.6298
995.0460
1019.9531
1028.1715
1029.1955
1029.5054
1030.2406
1031.9724
1046.9414
1052.9347
1054.6731
1055.6266
1057.3518
1060.4376
1064.0855
1082.5542
1086.0415
1090.5578
1108.0016
1117.7802
1155.0762
1164.6175
1172.9111
1198.2489
1213.0401
1245.5618
1302.5140
1304.1568
1343.0583
1362.3319
1362.8932
1363.8417
1365.8239
1391.0731
1394.4460
1430.0463
1435.9563
1437.2774
1437.7841
1438.9332
1449.3684
1451.3079
1451.7312
1452.3240
1454.7391
1462.2827
1476.3262
1491.2630
1493.2528
1502.1492
1512.3471
1514.5485
1515.3957
1525.6691
1554.1523
1564.1334
1621.4343
1624.0493
1648.8024
1669.5751
1695.4892
1715.1783
3065.3331
3089.5548
3090.5218
3091.5093
3091.6642
3160.3245
3168.1424
3179.2268
3182.0479
3184.3766
3184.3999
3204.0943
3210.8478
3220.6566
3220.9669
3221.7417
3222.3161
3222.3752
3234.8269
3236.8480
3239.2112
3247.1975
3258.1048
3267.7780
3273.8533
3277.7101
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3539
1.7942
-0.4598
2.9952
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-213.0650
-203.8444
-204.7617
-8.7701
5.4405
4.6473
Report data
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