GENERAL INFO
Title:
pyrisoxazole_RR_CONF12_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214271
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07293460
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07293460
Eh
Zero-point correction
0.300123
Eh
Thermal correction to Energy
0.317473
Eh
Thermal correction to Enthalpy
0.318417
Eh
Thermal correction to Gibbs Free Energy
0.252856
Eh
Sum of electronic and zero-point Energies
-1264.772812
Eh
Sum of electronic and thermal Energies
-1264.755462
Eh
Sum of electronic and thermal Enthalpies
-1264.754518
Eh
Sum of electronic and thermal Free Energies
-1264.820078
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7377
32.2165
37.8914
44.5716
96.1690
104.7041
153.0683
195.8019
214.9331
232.9439
264.6171
273.2539
290.8650
323.3589
333.7842
353.6251
367.2306
386.8294
411.3126
417.3338
426.2516
453.3277
485.4786
518.9176
549.2402
574.5727
630.3113
635.3903
651.8200
672.1067
705.5521
728.9027
730.4359
737.0750
811.3627
816.8380
836.4644
844.4796
860.5347
907.4050
917.5889
946.9737
955.4609
964.9912
978.3351
983.1333
987.6310
1006.1706
1031.7490
1036.9953
1044.7445
1062.1243
1085.9099
1101.5022
1116.0581
1123.9172
1142.0706
1152.9934
1157.9193
1190.1389
1203.1994
1210.2366
1223.7503
1229.9392
1240.3283
1284.3604
1291.8088
1314.5183
1319.6292
1327.9662
1335.1351
1364.2668
1388.5518
1406.4681
1439.8801
1442.4382
1448.4792
1473.9234
1500.6264
1504.0489
1506.3687
1513.2261
1523.4250
1527.8978
1609.5522
1613.3542
1628.4330
1638.0601
2996.3225
3006.2035
3039.8326
3072.5767
3085.2609
3104.1342
3119.0856
3120.8287
3121.3722
3149.0770
3161.0924
3171.0769
3178.5045
3188.9065
3196.5731
3198.8086
3203.9025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07293460
Eh
Energy
Value
Units
HF
-1265.0729346
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07293460
Eh
Energy
Value
Units
HF
-1265.0729346
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.13290761
Eh
Energy
Value
Units
HF
-1265.1329076
Eh
Report data
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