GENERAL INFO
Title:
pyrisoxazole_RR_CONF1_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214254
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.09171888
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.09171888
Eh
Zero-point correction
0.300466
Eh
Thermal correction to Energy
0.317664
Eh
Thermal correction to Enthalpy
0.318608
Eh
Thermal correction to Gibbs Free Energy
0.253757
Eh
Sum of electronic and zero-point Energies
-1264.791252
Eh
Sum of electronic and thermal Energies
-1264.774055
Eh
Sum of electronic and thermal Enthalpies
-1264.773110
Eh
Sum of electronic and thermal Free Energies
-1264.837962
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2342
38.0457
44.6938
56.1278
93.8921
149.1562
155.8022
172.2465
189.9801
255.0262
267.0774
297.8068
304.3591
329.3703
339.7749
350.7818
366.1830
389.9791
412.1672
418.4585
425.7256
459.1334
494.4167
524.7273
552.9633
589.6945
617.3303
637.4258
645.5532
682.2395
707.7989
730.2992
731.7573
749.1434
802.5247
825.9692
835.1441
838.0889
843.7796
860.3637
898.9204
934.9365
965.0583
968.1433
983.0672
989.8972
998.6386
1016.3241
1024.5592
1041.7635
1043.8285
1055.4449
1072.1795
1091.5156
1117.8014
1126.1223
1131.2833
1144.7008
1164.6696
1184.4418
1187.9388
1201.3222
1210.3045
1233.2120
1235.5216
1277.2355
1284.2544
1304.8908
1312.7811
1323.0991
1348.5884
1370.9894
1394.5187
1419.1675
1443.6077
1446.2539
1447.2095
1479.3352
1482.7694
1491.7669
1502.2991
1507.5773
1512.8805
1516.8830
1611.9116
1613.3888
1627.9794
1628.5953
3018.0719
3043.7527
3045.5366
3073.5557
3104.0415
3116.9631
3125.0152
3133.1671
3136.4858
3166.7480
3170.4545
3176.1584
3191.4806
3194.2253
3201.9645
3207.8052
3214.2526
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.09171888
Eh
Energy
Value
Units
HF
-1265.0917189
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.09171888
Eh
Energy
Value
Units
HF
-1265.0917189
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.14981886
Eh
Energy
Value
Units
HF
-1265.1498189
Eh
Report data
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