GENERAL INFO
Title:
Protonation_with_methylformanilide
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193274
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C11H18N2O2
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
373.150 K
Pressure
30.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Frozen section
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-689.540172088
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2076
-6.9457
-1.1052
7.0361
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.8432
-88.4621
-89.7557
17.7606
7.1118
3.6006
JOB
|
Energies
Energy
Value
Units
SCF Done:
-689.540080844
Eh
Zero-point correction
0.277938
Eh
Thermal correction to Energy
0.301560
Eh
Thermal correction to Enthalpy
0.302741
Eh
Thermal correction to Gibbs Free Energy
0.221690
Eh
Sum of electronic and zero-point Energies
-689.262142
Eh
Sum of electronic and thermal Energies
-689.238521
Eh
Sum of electronic and thermal Enthalpies
-689.237340
Eh
Sum of electronic and thermal Free Energies
-689.318391
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-450.6126
32.6809
39.1236
55.1604
81.8743
109.7764
121.8325
125.8253
157.5471
170.1949
206.6421
233.5140
257.8763
264.9963
299.2386
324.9643
397.2812
402.0691
418.2323
420.4800
498.2611
530.9081
551.1911
600.8505
624.4167
649.9934
703.1832
722.3525
774.5235
840.5867
844.8110
896.9271
912.1152
939.3329
966.0285
972.8667
978.3392
987.3886
1001.3714
1024.0433
1034.9861
1036.3025
1047.1433
1049.8061
1077.7865
1091.2853
1146.1204
1168.2379
1189.3056
1200.5700
1236.8987
1252.0739
1285.3649
1309.8789
1354.8100
1358.0464
1364.4868
1400.9676
1402.7895
1417.5753
1426.9977
1431.9838
1432.6819
1446.9251
1448.8966
1465.8901
1469.4977
1476.0503
1493.5823
1509.9785
1524.9703
1557.5411
1598.0569
1631.8211
1657.7388
1690.8405
2999.5242
3037.3071
3042.0745
3044.2347
3072.0960
3128.8011
3135.9867
3139.6515
3151.5019
3157.5139
3164.9140
3168.8061
3169.5357
3178.2645
3182.2036
3195.7625
3205.9873
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2252
-7.2267
-1.0972
7.3130
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.2535
-88.4611
-89.7777
18.3801
7.1361
3.5222
Report data
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