GENERAL INFO
Title:
tolprocarb_CONF57_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/267079
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C16H21F3N2O3
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:
-1257.56887277
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7510
-2.1044
-4.1404
4.9636
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.9860
-144.6414
-151.6817
0.0720
3.8189
4.8900
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1257.56887277
Eh
Zero-point correction
0.361348
Eh
Thermal correction to Energy
0.385844
Eh
Thermal correction to Enthalpy
0.386789
Eh
Thermal correction to Gibbs Free Energy
0.304542
Eh
Sum of electronic and zero-point Energies
-1257.207525
Eh
Sum of electronic and thermal Energies
-1257.183028
Eh
Sum of electronic and thermal Enthalpies
-1257.182084
Eh
Sum of electronic and thermal Free Energies
-1257.264331
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.0288
29.7514
36.0455
37.6231
50.6736
52.1802
59.7238
70.7112
82.1254
86.4345
93.3523
110.1226
130.8803
170.5559
181.8686
195.2631
228.9827
245.4946
248.5012
255.2870
293.1341
301.6459
325.3426
338.5431
347.0418
363.5742
370.7873
385.6503
414.8775
433.4273
477.6877
484.8922
516.4602
527.3749
528.1377
550.7265
570.7213
588.0051
615.0508
628.3265
643.3329
651.0879
706.6470
747.4820
760.5441
771.0828
790.5811
833.4873
848.1890
848.8220
853.2808
859.1853
919.7333
941.7244
950.3610
968.8747
971.2192
972.8795
996.7057
1003.8326
1012.6875
1026.4093
1032.3225
1044.9220
1060.8341
1068.5803
1106.7207
1127.3439
1144.8135
1148.8051
1153.5448
1169.8259
1179.7054
1205.0186
1218.4124
1234.0973
1242.6162
1272.2272
1281.4769
1302.5383
1305.4746
1315.7330
1332.2543
1345.8344
1349.1857
1366.5356
1396.1092
1400.5789
1406.9555
1409.3084
1424.4818
1431.4550
1447.6055
1471.8989
1476.4418
1478.8120
1480.5110
1487.6314
1488.0905
1496.9664
1501.3974
1532.3988
1556.5156
1558.6665
1598.5371
1644.1720
1649.1522
1717.9910
3014.0644
3016.7835
3022.3483
3022.8015
3072.8848
3073.5533
3078.4834
3079.1492
3080.9765
3084.5707
3086.1842
3090.8208
3104.1096
3138.8260
3141.1035
3162.1327
3164.3191
3183.2829
3194.0729
3591.8362
3616.3045
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7510
-2.1044
-4.1404
4.9636
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.9860
-144.6414
-151.6817
0.0720
3.8189
4.8900
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1257.56887277
Eh
Energy
Value
Units
HF
-1257.5688728
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7510
-2.1044
-4.1404
4.9636
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.9860
-144.6414
-151.6817
0.0720
3.8189
4.8900
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1257.56887277
Eh
Energy
Value
Units
HF
-1257.5688728
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7510
-2.1044
-4.1404
4.9636
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.9860
-144.6414
-151.6817
0.0720
3.8189
4.8900
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1257.65045998
Eh
Energy
Value
Units
HF
-1257.65046
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7312
-2.0856
-3.9825
4.8174
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.9305
-143.8647
-151.2341
0.0313
3.7974
5.1801
Report data
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