GENERAL INFO
Title:
/PaperStructures/Adducts N_N_W
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23411
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C8H24N2O
Calculation type:
Geometry optimization Minimum
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:
-504.298154258
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0666
1.9758
4.8450
5.6257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.1286
-59.0841
-97.0049
-21.2276
-20.4422
8.1057
JOB
|
Energies
Energy
Value
Units
SCF Done:
-504.298154258
Eh
Zero-point correction
0.324593
Eh
Thermal correction to Energy
0.343163
Eh
Thermal correction to Enthalpy
0.344108
Eh
Thermal correction to Gibbs Free Energy
0.274382
Eh
Sum of electronic and zero-point Energies
-503.973561
Eh
Sum of electronic and thermal Energies
-503.954991
Eh
Sum of electronic and thermal Enthalpies
-503.954047
Eh
Sum of electronic and thermal Free Energies
-504.023772
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.6682
26.2924
36.8844
46.8523
51.0093
58.4383
71.4742
117.2779
121.8152
122.8058
128.8080
134.3517
183.1099
189.9619
222.6200
253.2132
257.5586
261.2764
333.7853
376.6350
402.9924
406.8581
435.7158
456.8855
524.8419
754.2589
756.1438
814.5676
815.7928
877.2000
904.6143
906.2032
915.9108
927.7998
971.7822
980.4773
983.1485
987.9610
1054.6454
1057.1158
1066.7876
1076.4057
1100.3917
1108.8222
1171.0857
1176.3542
1224.3858
1231.7249
1276.5208
1278.8339
1316.5360
1318.3224
1330.4288
1333.8190
1337.9205
1349.2367
1391.0727
1391.5631
1407.0073
1410.7281
1429.5980
1436.8610
1473.1700
1473.8828
1482.0771
1482.2808
1483.7713
1484.3363
1497.2741
1498.1936
1510.6962
1511.6175
1634.0118
1656.6992
1676.3282
2943.0026
2977.5341
2994.5623
3004.4897
3005.2565
3010.7871
3014.5936
3015.8828
3018.6928
3024.2244
3031.8600
3038.0412
3047.1754
3056.6662
3073.0454
3074.3767
3075.9767
3078.8254
3226.4346
3432.8562
3478.3775
3514.2075
3550.8442
3820.8646
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0666
1.9758
4.8450
5.6257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.1286
-59.0841
-97.0049
-21.2276
-20.4423
8.1058
Report data
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