GENERAL INFO
Title:
TS_C_F_don_c7_me
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216071
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:
-1715.94016699
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9745
0.7754
-2.7677
5.7452
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-224.6541
-201.5656
-195.5553
3.1720
-5.2173
2.4718
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1715.94016699
Eh
Zero-point correction
0.454513
Eh
Thermal correction to Energy
0.489289
Eh
Thermal correction to Enthalpy
0.490233
Eh
Thermal correction to Gibbs Free Energy
0.385996
Eh
Sum of electronic and zero-point Energies
-1715.485654
Eh
Sum of electronic and thermal Energies
-1715.450878
Eh
Sum of electronic and thermal Enthalpies
-1715.449934
Eh
Sum of electronic and thermal Free Energies
-1715.554171
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-464.6629
14.8649
38.7542
41.2007
43.5268
45.5120
52.1808
57.9419
59.9480
63.8106
66.5730
68.5060
73.0174
77.4564
83.1819
89.3653
112.4703
124.3714
138.2693
145.6094
151.8968
158.4800
175.5057
200.4130
204.2163
214.8530
217.2829
233.0378
241.3388
243.5589
245.5211
249.8674
288.8983
291.5575
294.8970
310.6387
316.6960
322.4049
325.5858
334.0628
354.2500
379.2390
380.9107
384.1304
406.4103
421.2040
442.6213
452.6197
508.6219
536.9981
575.1499
576.0013
589.9297
594.6462
599.3206
611.9825
622.2553
625.1900
628.5808
628.7645
648.4518
665.0046
711.4988
713.5595
719.6771
725.6962
729.7277
732.5065
739.3229
769.7594
774.4526
823.6328
842.9260
862.2026
873.4303
896.9039
922.5170
947.4365
961.7632
969.9105
977.1607
978.3371
987.5969
991.9694
993.0497
1001.7014
1011.5998
1015.9997
1027.4727
1027.9329
1028.7397
1029.3436
1031.4621
1034.5932
1046.9546
1051.5030
1053.2887
1053.7566
1054.0256
1055.4096
1067.9255
1110.7520
1129.5429
1172.5249
1204.4063
1209.3906
1230.8606
1237.5339
1256.0049
1302.3444
1309.8409
1343.2491
1359.1848
1359.7756
1360.8018
1362.9732
1388.5495
1389.3962
1416.4767
1437.4145
1437.6459
1438.1043
1438.4118
1439.3394
1452.3048
1452.6317
1454.1663
1455.3734
1482.3029
1486.8943
1499.0030
1503.1757
1507.9325
1516.3789
1519.0259
1541.2578
1632.5381
1635.3515
1643.4626
1657.9984
1664.1806
1689.7043
1716.7211
1723.4941
1726.4499
2226.6838
3087.1112
3088.9232
3090.0919
3090.5126
3138.4656
3176.8194
3178.5145
3181.1925
3182.3702
3184.7801
3188.4622
3196.0964
3205.8417
3206.2595
3213.0248
3214.5538
3220.1089
3220.2372
3220.4116
3221.1680
3224.0219
3228.1869
3234.2490
3240.2193
3268.6379
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9746
0.7754
-2.7677
5.7452
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-224.6542
-201.5657
-195.5554
3.1720
-5.2173
2.4718
Report data
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