GENERAL INFO
Title:
/model_system CH_star_H
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/315459
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Guo, Wentao
Formula:
C15H18O10Rh2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1553.87929269
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8848
-0.3504
1.8328
3.4357
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-189.8630
-169.1956
-174.6684
3.4878
-0.3168
7.2768
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1553.87929269
Eh
Zero-point correction
0.331673
Eh
Thermal correction to Energy
0.360184
Eh
Thermal correction to Enthalpy
0.361128
Eh
Thermal correction to Gibbs Free Energy
0.271183
Eh
Sum of electronic and zero-point Energies
-1553.547620
Eh
Sum of electronic and thermal Energies
-1553.519109
Eh
Sum of electronic and thermal Enthalpies
-1553.518165
Eh
Sum of electronic and thermal Free Energies
-1553.608110
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9705
24.7953
43.5564
50.2558
60.2918
70.8629
72.6667
90.0026
101.8145
116.3026
125.4199
136.8187
145.1445
148.8949
151.2509
160.2050
165.6751
181.1716
194.0674
203.5258
217.2233
228.8702
237.6547
250.1859
259.9902
261.9068
308.9333
309.9708
313.2071
331.3762
356.2141
370.8708
372.1299
375.7893
378.5569
381.6790
391.8390
412.8222
417.2556
439.8271
441.6470
453.4352
459.5823
468.9030
506.2449
538.4394
578.3568
629.9601
642.8193
722.3988
760.8866
776.5351
789.5568
792.1548
797.9717
816.1347
827.1910
829.5104
852.4417
927.8525
929.6828
966.7376
980.0500
982.8450
995.2648
1002.6967
1017.5928
1038.1466
1040.4679
1040.7188
1043.0902
1043.4066
1053.8380
1057.8369
1108.7856
1129.1724
1184.0228
1205.2263
1218.4759
1223.2232
1233.5692
1270.3710
1293.8916
1319.5039
1361.2194
1368.8643
1373.5529
1374.0479
1375.7280
1379.6625
1381.3487
1397.1457
1403.8219
1404.4527
1405.0605
1408.5314
1425.3003
1459.0309
1474.5037
1492.1196
1500.8463
1510.7092
1520.1781
1590.7026
1591.8980
1627.3747
1649.0786
1659.9458
1693.1127
1725.4001
1817.2581
3004.5487
3066.5407
3070.9796
3071.9428
3073.2905
3074.4237
3077.2426
3078.2892
3085.2142
3151.4085
3169.0280
3177.0142
3183.6826
3185.5793
3190.9857
3193.9036
3201.9494
3300.8927
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8848
-0.3504
1.8329
3.4357
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-189.8630
-169.1956
-174.6684
3.4878
-0.3168
7.2768
Report data
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