GENERAL INFO
Title:
11F
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192783
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C14H16N2O2
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
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:
-802.569023092
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.8188
1.0746
-1.5315
9.0151
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.6868
-100.7010
-113.4313
7.7634
-0.6898
7.2046
JOB
|
Energies
Energy
Value
Units
SCF Done:
-802.569023092
Eh
Zero-point correction
0.278666
Eh
Thermal correction to Energy
0.303343
Eh
Thermal correction to Enthalpy
0.304525
Eh
Thermal correction to Gibbs Free Energy
0.219487
Eh
Sum of electronic and zero-point Energies
-802.290357
Eh
Sum of electronic and thermal Energies
-802.265680
Eh
Sum of electronic and thermal Enthalpies
-802.264498
Eh
Sum of electronic and thermal Free Energies
-802.349536
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.6784
34.2522
37.1499
58.8055
68.5624
108.8014
128.2533
133.1569
173.5447
216.6615
235.9535
254.6317
294.2542
321.8798
368.9474
411.7703
415.0388
420.6137
431.3925
499.9700
512.2171
540.6501
603.7211
620.9412
621.7618
674.5482
698.7025
701.2207
757.8733
764.7585
834.4254
835.1298
846.3339
885.2442
894.0737
897.6140
910.7403
943.7424
968.5893
983.1757
983.7399
998.9163
1004.6888
1010.8887
1023.3098
1038.1352
1048.7097
1050.0203
1087.4771
1094.9763
1114.6168
1144.8670
1152.6526
1171.5213
1171.9873
1213.3839
1235.1669
1248.7213
1253.8232
1312.7021
1319.5203
1344.9196
1365.2682
1382.5291
1386.8551
1402.6552
1427.0243
1465.7982
1474.6449
1486.2221
1511.0781
1519.1469
1523.2617
1559.6632
1606.6456
1631.1027
1635.6054
1664.3795
1669.4879
1675.0539
2566.9779
2809.4295
2940.8604
3021.4016
3115.2661
3164.5038
3168.7894
3176.9346
3178.3545
3182.7719
3185.0738
3189.6895
3195.3250
3200.3465
3206.9751
3469.6378
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.8188
1.0746
-1.5315
9.0151
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.6868
-100.7010
-113.4313
7.7634
-0.6898
7.2046
Report data
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