GENERAL INFO
Title:
TS_H_I_acc
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216125
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Laconsay, Croix
Formula:
C18H22O9Rh2
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:
-1598.10629619
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8708
0.3040
-3.6080
6.0692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.9431
-184.1038
-177.1226
12.1785
5.3280
-5.7373
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1598.10629619
Eh
Zero-point correction
0.379964
Eh
Thermal correction to Energy
0.412904
Eh
Thermal correction to Enthalpy
0.413849
Eh
Thermal correction to Gibbs Free Energy
0.312574
Eh
Sum of electronic and zero-point Energies
-1597.726332
Eh
Sum of electronic and thermal Energies
-1597.693392
Eh
Sum of electronic and thermal Enthalpies
-1597.692448
Eh
Sum of electronic and thermal Free Energies
-1597.793722
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-835.2881
17.7297
28.4848
40.9927
43.3274
45.0310
46.8192
54.5646
57.6600
60.6740
65.3212
70.7286
75.3614
85.1813
102.9335
107.4998
119.7401
127.2521
131.3727
140.7524
147.7505
151.3111
170.4463
192.6067
205.0042
211.9091
218.0698
236.8059
240.9796
243.2896
244.4883
254.0658
287.7149
293.3894
295.3285
313.3311
321.3835
323.9815
332.3278
352.7409
381.9002
384.1035
408.2862
475.1319
512.6276
524.7896
570.1300
577.6879
578.2950
588.3604
590.9342
594.9218
612.2088
619.1405
625.9629
628.1294
629.3663
653.5490
703.1255
714.4799
715.4891
733.1578
739.6409
773.3303
798.4235
849.6391
875.1284
931.8309
938.9971
961.2789
978.1767
978.3158
987.5677
988.3899
992.6872
995.7353
996.8591
1015.1831
1026.6761
1028.2054
1028.5754
1029.1213
1030.2159
1041.8831
1051.6813
1053.6883
1054.1168
1055.4545
1078.9322
1082.5279
1122.9577
1187.9537
1193.9475
1250.6563
1319.8644
1345.9277
1359.8194
1360.5226
1361.4147
1363.3656
1380.3772
1398.0830
1428.9496
1436.8879
1437.9039
1438.5711
1441.1711
1446.4170
1449.9919
1451.2584
1452.3641
1453.0144
1454.1597
1503.5891
1506.0765
1508.7187
1519.4901
1631.5633
1633.3079
1657.0641
1663.8077
1714.2278
1723.0025
1733.0527
1836.8590
2250.1288
3072.5164
3086.5321
3090.2480
3090.8424
3091.7233
3164.7229
3178.5946
3178.7462
3182.0181
3182.6320
3183.7506
3191.2560
3210.9732
3218.6646
3219.6101
3220.3167
3220.9387
3221.9102
3228.9208
3242.9768
3248.0534
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8708
0.3040
-3.6080
6.0692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.9430
-184.1038
-177.1226
12.1785
5.3280
-5.7373
Report data
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