GENERAL INFO
Title:
pyrisoxazole_RR_CONF6_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214257
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C16H17ClN2O
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:
-1265.09433339
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.09433339
Eh
Zero-point correction
0.300199
Eh
Thermal correction to Energy
0.316595
Eh
Thermal correction to Enthalpy
0.317539
Eh
Thermal correction to Gibbs Free Energy
0.255326
Eh
Sum of electronic and zero-point Energies
-1264.794135
Eh
Sum of electronic and thermal Energies
-1264.777739
Eh
Sum of electronic and thermal Enthalpies
-1264.776795
Eh
Sum of electronic and thermal Free Energies
-1264.839007
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-4.4213
23.6684
40.1467
48.9394
93.9407
108.4921
145.8806
195.4895
232.0560
248.9227
271.2508
281.7644
293.6703
306.0632
324.3879
353.4713
386.7317
387.3260
404.7250
415.2299
438.1292
441.7631
489.8740
540.2164
557.6015
602.7443
619.4633
638.0840
639.5943
671.7495
714.8449
726.5768
729.6339
749.8955
780.6119
818.4372
828.3333
836.4715
843.8580
858.5890
927.7624
951.3488
963.6169
973.3648
976.1570
986.9648
1009.4210
1010.3052
1022.5972
1031.3395
1039.7092
1061.2668
1092.1060
1097.1733
1116.8311
1120.0705
1138.5080
1149.9401
1164.5255
1179.9699
1200.6136
1204.2182
1221.1514
1228.9537
1236.5855
1279.6781
1282.1414
1302.3941
1314.9816
1322.9564
1329.6325
1381.6382
1390.8928
1417.1134
1434.1594
1446.8720
1447.8092
1466.2645
1486.7589
1499.9574
1502.4668
1505.2665
1516.4021
1523.3134
1609.8113
1613.5636
1626.1737
1629.7172
3004.9248
3040.3383
3055.7674
3082.3150
3088.1082
3108.2466
3115.1664
3121.6053
3128.4258
3156.8441
3163.1701
3185.4952
3188.0329
3192.3775
3197.0545
3207.3773
3213.7021
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.09433339
Eh
Energy
Value
Units
HF
-1265.0943334
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.09433339
Eh
Energy
Value
Units
HF
-1265.0943334
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.15266023
Eh
Energy
Value
Units
HF
-1265.1526602
Eh
Report data
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