GENERAL INFO
Title:
/PaperStructures/TS TS1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23396
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C11H17NO
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-559.581410801
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5842
-0.6656
-5.8144
6.3976
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.9895
-72.0272
-71.5903
3.4720
-7.3460
11.7922
JOB
|
Energies
Energy
Value
Units
SCF Done:
-559.581410801
Eh
Zero-point correction
0.258934
Eh
Thermal correction to Energy
0.271994
Eh
Thermal correction to Enthalpy
0.272939
Eh
Thermal correction to Gibbs Free Energy
0.217256
Eh
Sum of electronic and zero-point Energies
-559.322477
Eh
Sum of electronic and thermal Energies
-559.309416
Eh
Sum of electronic and thermal Enthalpies
-559.308472
Eh
Sum of electronic and thermal Free Energies
-559.364154
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1649.3934
20.1024
51.2855
54.4873
65.3139
113.7664
134.8780
194.3699
228.0641
251.5008
270.9882
310.9239
383.3248
406.3449
421.3503
452.9884
530.1856
632.7052
635.0150
701.4148
720.5649
750.0577
765.5302
806.1648
814.4392
848.9296
870.2192
903.6886
939.6696
952.6114
976.0933
1001.4239
1018.1268
1020.6934
1026.3124
1047.8700
1063.9468
1074.7697
1095.9395
1136.4710
1156.3720
1164.9007
1181.8714
1193.7458
1220.7065
1241.5440
1294.3363
1299.7512
1311.8164
1320.4767
1333.7096
1347.7150
1355.9876
1383.5090
1398.3617
1410.3636
1417.5027
1439.3202
1472.6849
1479.7765
1485.2493
1486.5835
1491.8239
1502.7456
1524.8538
1624.8687
1640.9394
2075.7501
2935.8579
3007.5856
3013.5175
3017.6234
3031.4776
3044.7242
3056.8747
3076.0119
3081.4685
3089.1498
3157.9794
3165.4947
3174.1186
3184.6464
3191.1683
3481.3925
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5842
-0.6656
-5.8145
6.3976
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.9894
-72.0272
-71.5903
3.4720
-7.3460
11.7922
Report data
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