GENERAL INFO
Title:
mandestrobin_CONF1_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233716
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H23NO3
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:
-1018.65303429
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4170
-0.0796
-3.8763
5.1679
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.9492
-128.6267
-137.2110
-2.6603
-8.2431
-9.7953
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.65303429
Eh
Zero-point correction
0.383791
Eh
Thermal correction to Energy
0.407211
Eh
Thermal correction to Enthalpy
0.408155
Eh
Thermal correction to Gibbs Free Energy
0.329565
Eh
Sum of electronic and zero-point Energies
-1018.269243
Eh
Sum of electronic and thermal Energies
-1018.245823
Eh
Sum of electronic and thermal Enthalpies
-1018.244879
Eh
Sum of electronic and thermal Free Energies
-1018.323470
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.8018
34.4401
39.0388
46.9027
55.7497
68.4881
74.8243
78.2093
100.4563
125.7251
129.5157
140.0928
151.5494
160.4535
167.6202
185.2480
209.7490
231.2951
262.4494
280.3733
289.0348
303.9167
320.8966
327.9667
354.7776
398.1882
434.7181
458.1747
463.1581
467.4437
480.0685
517.7890
543.1036
553.1467
564.8832
597.4031
600.5914
636.4401
672.1308
719.9894
731.0325
732.0023
761.2023
776.1964
791.9821
809.0972
817.2183
876.7962
882.4427
889.0002
920.6437
933.6444
956.6686
971.1081
991.3178
1007.7411
1009.4763
1027.9199
1033.8359
1049.4613
1056.1321
1062.1485
1066.4574
1083.9128
1102.1936
1126.2495
1148.4720
1151.9880
1173.3813
1174.0336
1186.2658
1186.6603
1197.8708
1213.9855
1220.7296
1227.7686
1261.8744
1267.7926
1282.1678
1299.3073
1309.2502
1327.1886
1338.9545
1343.1555
1369.8211
1410.3521
1411.7900
1415.4722
1435.1149
1448.3416
1467.0254
1471.7787
1472.0170
1473.7869
1476.8838
1478.8002
1480.0792
1481.8743
1491.1740
1493.0963
1496.3598
1516.6048
1533.1794
1549.9668
1610.8262
1616.0414
1640.9934
1645.6497
1664.8813
3000.1439
3003.5735
3015.8195
3018.2496
3036.7268
3060.6830
3064.0276
3067.6074
3069.8162
3093.6242
3100.3970
3102.7234
3114.1044
3122.6311
3139.7786
3151.4883
3161.6749
3168.8441
3170.2162
3183.8154
3192.9143
3225.2660
3598.3953
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4170
-0.0796
-3.8763
5.1679
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.9492
-128.6267
-137.2110
-2.6603
-8.2431
-9.7953
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.65303429
Eh
Energy
Value
Units
HF
-1018.6530343
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4170
-0.0796
-3.8763
5.1679
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.9492
-128.6267
-137.2110
-2.6603
-8.2431
-9.7953
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.65303429
Eh
Energy
Value
Units
HF
-1018.6530343
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4170
-0.0796
-3.8763
5.1679
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.9492
-128.6267
-137.2110
-2.6603
-8.2431
-9.7953
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1018.72157045
Eh
Energy
Value
Units
HF
-1018.7215704
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3819
-0.0791
-3.9844
5.2268
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.5687
-128.6686
-136.8585
-2.3371
-8.1962
-9.8084
Report data
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