GENERAL INFO
Title:
/Extra_Calculations/Protonated_Cat/B97D3 B97D3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8362
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 27 H 31 Al 1 N 1 O 3
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D3 - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1569.96779646
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.1339
0.7000
1.1483
9.2324
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.4107
-147.1676
-180.6221
8.7414
-18.6607
-2.2021
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1569.96779646
Eh
Zero-point correction
0.512700
Eh
Thermal correction to Energy
0.544108
Eh
Thermal correction to Enthalpy
0.545052
Eh
Thermal correction to Gibbs Free Energy
0.452759
Eh
Sum of electronic and zero-point Energies
-1569.455096
Eh
Sum of electronic and thermal Energies
-1569.423689
Eh
Sum of electronic and thermal Enthalpies
-1569.422745
Eh
Sum of electronic and thermal Free Energies
-1569.515037
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.0539
33.5941
50.4834
62.1388
67.8241
83.8828
96.8645
99.5813
101.6598
105.7075
129.5721
139.2215
140.4146
157.3564
167.7564
171.4907
180.3340
189.6533
195.3895
206.4902
208.9667
215.6841
237.7492
242.2342
253.4859
266.4645
270.0546
273.8449
284.0897
288.4900
307.0247
329.4690
331.8598
341.0975
356.4034
358.4111
374.5381
386.2941
433.8668
450.4637
454.5147
467.8131
477.8183
490.9191
499.2933
509.1479
517.4849
523.2753
537.6670
545.4404
558.6533
560.3464
564.8221
567.1464
573.8473
607.6891
635.4605
664.7893
673.4290
675.4016
703.8498
713.3471
723.8173
737.8176
751.5197
822.1350
829.7885
848.2152
849.1259
856.5309
877.3609
879.6389
883.0457
889.1956
907.9865
923.4336
942.8740
949.9011
956.1070
960.6300
962.9756
977.8567
999.7339
1013.8777
1015.4780
1017.9021
1024.2465
1030.7900
1034.6945
1035.3840
1035.8886
1036.4935
1037.7376
1038.5116
1039.7816
1040.5974
1044.8756
1080.5944
1144.2361
1152.9260
1172.9461
1197.1311
1204.3261
1210.5987
1224.9318
1228.4913
1244.3402
1257.2458
1263.5515
1292.6424
1299.3725
1301.9576
1315.5926
1322.7098
1327.6597
1331.3411
1345.1171
1355.6152
1374.1753
1374.6269
1377.0619
1378.3342
1381.8575
1382.0892
1386.9475
1403.7053
1405.1386
1407.1748
1433.8202
1434.8322
1437.1827
1438.5472
1440.4725
1440.8267
1442.2365
1448.3703
1449.6008
1451.4607
1455.2173
1461.4294
1462.4186
1464.1262
1467.3305
1469.5836
1473.3871
1476.4557
1576.7557
1580.1136
1593.1508
1603.2888
1605.8965
1623.1291
2971.6400
2972.5046
2975.1336
2977.6989
2984.0448
2984.2892
3001.5401
3023.5122
3026.4082
3026.8997
3028.3225
3028.4579
3030.0276
3038.6647
3040.1674
3060.7775
3061.1599
3064.8507
3067.9791
3068.0823
3073.8310
3077.1071
3085.4580
3086.6589
3104.6063
3104.7696
3112.2934
3117.0568
3127.2349
3143.5269
3605.5336
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.1340
0.7000
1.1483
9.2324
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.4108
-147.1677
-180.6224
8.7414
-18.6607
-2.2021
Report data
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