GENERAL INFO
Title:
binapacryl_CONF18_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/237197
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C15H18N2O6
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 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
Atomic radii
SMD-Coulomb.
Solvent
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1143.47759472
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3373
6.1970
1.2805
9.6891
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.6279
-145.2568
-139.6540
1.2710
3.9064
4.9122
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1143.47759472
Eh
Zero-point correction
0.319095
Eh
Thermal correction to Energy
0.342546
Eh
Thermal correction to Enthalpy
0.343490
Eh
Thermal correction to Gibbs Free Energy
0.263226
Eh
Sum of electronic and zero-point Energies
-1143.158500
Eh
Sum of electronic and thermal Energies
-1143.135049
Eh
Sum of electronic and thermal Enthalpies
-1143.134105
Eh
Sum of electronic and thermal Free Energies
-1143.214369
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.1944
28.2168
30.2120
32.5626
35.0756
55.4607
63.8408
79.3689
111.1116
126.0603
129.5676
141.5851
156.8204
159.4518
169.0646
201.5204
226.5208
233.1633
248.3267
250.5025
269.8657
291.5443
312.4930
345.0401
352.2118
382.8552
386.5529
392.0199
450.9799
453.1460
489.4321
496.5420
518.4774
538.3966
565.6153
585.2660
667.2546
704.6737
719.2077
732.3700
749.1712
768.5265
781.0735
811.4552
820.5851
827.8501
850.8561
853.8176
865.2268
926.5525
931.4995
939.5468
950.8795
959.6044
970.1363
991.6742
1002.5322
1023.3541
1032.2792
1070.1971
1095.1760
1102.0374
1114.8712
1121.1027
1135.7521
1176.5388
1207.6893
1218.6759
1244.7570
1270.6274
1289.4310
1320.1222
1342.2176
1351.2580
1374.3052
1376.8307
1379.3108
1398.0789
1403.7660
1406.0779
1413.3353
1415.1003
1447.5330
1461.9490
1468.8881
1469.1998
1478.5893
1480.3122
1482.7649
1491.1626
1492.0294
1493.5091
1498.6798
1533.1914
1547.4607
1625.6483
1641.3968
1652.8976
1749.2279
3013.3928
3016.6739
3017.7185
3024.7477
3035.2616
3046.9605
3061.4321
3071.9975
3080.6426
3083.4582
3089.6449
3093.5812
3097.7718
3111.5901
3117.0792
3189.6789
3221.8331
3237.0583
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3373
6.1970
1.2805
9.6891
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.6279
-145.2568
-139.6540
1.2710
3.9064
4.9122
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1143.47759472
Eh
Energy
Value
Units
HF
-1143.4775947
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3373
6.1970
1.2805
9.6891
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.6279
-145.2568
-139.6540
1.2710
3.9064
4.9122
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1143.47759472
Eh
Energy
Value
Units
HF
-1143.4775947
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3373
6.1970
1.2805
9.6891
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.6279
-145.2568
-139.6540
1.2710
3.9064
4.9122
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1143.55510224
Eh
Energy
Value
Units
HF
-1143.5551022
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.2918
6.0890
1.3632
9.5971
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.7008
-144.4093
-139.1617
1.3031
3.6594
4.7533
Report data
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