GENERAL INFO
Title:
TS_C_H_don
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216109
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Laconsay, Croix
Formula:
C22H24O8Rh2
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:
-1676.62086461
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3003
0.1257
-1.1150
5.4178
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-215.6040
-191.7607
-191.7339
11.2942
-2.2947
4.2871
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1676.62086461
Eh
Zero-point correction
0.428453
Eh
Thermal correction to Energy
0.461940
Eh
Thermal correction to Enthalpy
0.462884
Eh
Thermal correction to Gibbs Free Energy
0.360621
Eh
Sum of electronic and zero-point Energies
-1676.192412
Eh
Sum of electronic and thermal Energies
-1676.158924
Eh
Sum of electronic and thermal Enthalpies
-1676.157980
Eh
Sum of electronic and thermal Free Energies
-1676.260244
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-407.3310
20.8432
32.3709
38.1597
38.4795
44.6952
45.9517
49.0707
57.5040
59.3483
63.5616
67.6220
70.3687
72.7793
93.4812
112.0776
124.8138
126.6654
139.2817
145.0051
157.8490
172.2869
180.7427
197.9636
204.9168
216.2575
229.2123
237.7663
240.3040
244.9028
245.4669
273.2824
288.1257
292.5747
300.8673
303.6469
320.7202
324.9457
341.8022
377.8561
384.4379
395.3763
421.5789
434.2114
449.2774
474.4793
496.4441
577.3907
580.9451
589.3737
594.1547
611.0775
617.7936
624.2401
625.2627
627.5036
628.2147
642.6617
685.7748
701.0531
712.8388
715.0243
716.2182
729.5283
736.5493
780.5566
798.7321
821.0706
864.3203
877.4268
888.5772
907.3248
929.4166
937.5731
954.7782
977.7562
978.1377
984.7271
987.2870
991.7299
992.0360
1009.1154
1013.2427
1016.5925
1028.5604
1028.8783
1029.4525
1029.9968
1030.6214
1050.1917
1051.7757
1053.8772
1054.0061
1055.1562
1064.9862
1093.6304
1119.3272
1124.6265
1161.2907
1176.7927
1196.4507
1204.6923
1208.6460
1222.6851
1315.2931
1341.8312
1355.7909
1360.3240
1360.6983
1361.5206
1363.5165
1386.5273
1396.5983
1428.7646
1437.1805
1438.0571
1438.1901
1439.0989
1451.5630
1452.8558
1453.2701
1456.3248
1482.3592
1489.7837
1498.4500
1500.7667
1503.2513
1508.7671
1514.9230
1531.9181
1593.9597
1635.4679
1639.3996
1644.5843
1661.0296
1664.1024
1676.3655
1726.9249
3089.5884
3090.3277
3090.6539
3090.7894
3099.4347
3180.6245
3181.3232
3181.5140
3182.2235
3188.1935
3199.8624
3203.3710
3212.0867
3215.3659
3220.4276
3221.1409
3222.1456
3222.3075
3224.6519
3228.2867
3233.6414
3237.0569
3260.5841
3262.8805
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3003
0.1257
-1.1150
5.4178
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-215.6040
-191.7607
-191.7339
11.2942
-2.2946
4.2871
Report data
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