GENERAL INFO
Title:
/Water/TS_water ch3nch33-och2ch2ch3-ts_6311+Gd
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/32372
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Morán, Lucía
Formula:
C7H19NO
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-408.204661935
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.5232
4.0011
-4.3297
11.2002
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.7740
-63.0123
-63.6806
5.8189
-6.1852
4.0123
JOB
|
Energies
Energy
Value
Units
SCF Done:
-408.204661935
Eh
Zero-point correction
0.258176
Eh
Thermal correction to Energy
0.271098
Eh
Thermal correction to Enthalpy
0.272042
Eh
Thermal correction to Gibbs Free Energy
0.218504
Eh
Sum of electronic and zero-point Energies
-407.946486
Eh
Sum of electronic and thermal Energies
-407.933564
Eh
Sum of electronic and thermal Enthalpies
-407.932620
Eh
Sum of electronic and thermal Free Energies
-407.986158
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-608.5074
22.0222
55.1748
78.2279
128.7214
142.8940
181.4177
191.6760
233.4824
253.9249
274.3831
283.1712
286.7629
289.9240
365.3805
408.5398
450.8171
462.4004
472.9236
507.6296
760.8288
827.2384
888.6117
904.1487
1030.5400
1034.8506
1036.2333
1087.5032
1117.2701
1117.7931
1120.0204
1172.6393
1181.0160
1188.6439
1204.3276
1241.9209
1278.1707
1285.2548
1311.3462
1311.6389
1324.8011
1337.0227
1363.3580
1376.1829
1409.6462
1421.5354
1455.7781
1457.3497
1480.3458
1488.2903
1490.4057
1491.7866
1492.6434
1496.3930
1500.0245
1511.8793
1512.8889
1513.3094
1514.3623
2862.9977
2906.7780
3007.6553
3015.9980
3020.5207
3021.1025
3028.4055
3037.0735
3071.5634
3078.1444
3099.2671
3099.5374
3101.2783
3117.4522
3130.1057
3133.2796
3133.5140
3311.8968
3322.2025
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.5232
4.0011
-4.3297
11.2002
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.7740
-63.0123
-63.6806
5.8189
-6.1852
4.0123
Report data
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