GENERAL INFO
Title:
/DCM/TS_DCM ch3nch33-och3-ts_6311+Gd_ch2cl2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/33347
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Morán, Lucía
Formula:
C5H15NO
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
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-329.547097111
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.8372
3.0674
-3.5736
11.8163
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.3149
-48.0283
-48.5790
4.0281
-4.4690
2.6060
JOB
|
Energies
Energy
Value
Units
SCF Done:
-329.547097111
Eh
Zero-point correction
0.200219
Eh
Thermal correction to Energy
0.210669
Eh
Thermal correction to Enthalpy
0.211613
Eh
Thermal correction to Gibbs Free Energy
0.164837
Eh
Sum of electronic and zero-point Energies
-329.346878
Eh
Sum of electronic and thermal Energies
-329.336428
Eh
Sum of electronic and thermal Enthalpies
-329.335484
Eh
Sum of electronic and thermal Free Energies
-329.382260
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-585.7308
46.3821
104.7261
106.7690
172.7451
189.7884
194.6633
265.6135
267.2478
286.9909
291.8948
384.5546
409.0952
471.6299
476.5461
490.2641
824.2924
1025.7997
1027.2503
1081.1311
1084.9290
1113.0487
1114.9077
1169.1723
1180.4625
1192.6998
1193.7927
1222.8215
1280.7867
1311.2817
1312.5239
1363.5283
1375.4065
1454.4342
1455.3939
1479.9646
1486.1820
1488.7999
1489.6658
1491.3235
1492.8592
1497.6998
1515.0483
1515.5968
1517.3394
2765.4806
2780.1586
2874.1224
3031.1737
3031.6321
3039.3396
3104.7741
3108.5905
3109.7869
3112.3361
3135.5206
3138.7903
3141.0907
3293.7370
3302.2785
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.8372
3.0674
-3.5736
11.8163
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.3149
-48.0283
-48.5790
4.0281
-4.4690
2.6060
Report data
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