GENERAL INFO
Title:
pyrisoxazole_RR_CONF6_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214266
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:
-1265.07275110
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07275109
Eh
Zero-point correction
0.300145
Eh
Thermal correction to Energy
0.317506
Eh
Thermal correction to Enthalpy
0.318450
Eh
Thermal correction to Gibbs Free Energy
0.252963
Eh
Sum of electronic and zero-point Energies
-1264.772606
Eh
Sum of electronic and thermal Energies
-1264.755245
Eh
Sum of electronic and thermal Enthalpies
-1264.754301
Eh
Sum of electronic and thermal Free Energies
-1264.819788
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.6074
28.1922
32.9589
49.2470
103.5640
108.6813
149.9130
187.4265
219.3999
247.5444
258.2162
272.6678
289.4006
307.5123
325.6209
346.1524
368.7349
387.1536
404.9264
415.5419
432.5397
446.1698
478.8456
542.7359
563.1588
605.7181
615.3412
637.1244
642.3644
677.1308
720.5516
728.2140
734.0565
753.8536
782.0007
821.0237
827.1200
834.5947
848.3817
865.5025
920.8812
945.6545
959.6201
967.9592
972.2612
988.3727
1004.1589
1007.1424
1026.2256
1036.8362
1038.6777
1062.5335
1097.8239
1100.7903
1114.7992
1119.3251
1140.6154
1154.2373
1167.8611
1180.7744
1200.9429
1211.3981
1223.3976
1228.8322
1240.1852
1279.4397
1281.6369
1307.5667
1309.8654
1322.4974
1329.6956
1378.9969
1389.9889
1416.2208
1443.2153
1445.0804
1449.9221
1472.8863
1497.6251
1503.3398
1509.5974
1513.3948
1519.6514
1521.5181
1605.3681
1613.4703
1627.0608
1635.3949
3006.3530
3040.0738
3042.2766
3076.0011
3090.0553
3105.4846
3118.4466
3121.9042
3123.6298
3147.7721
3154.6786
3174.8280
3180.7097
3188.6573
3197.5855
3202.9866
3213.3669
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07275109
Eh
Energy
Value
Units
HF
-1265.0727511
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07275109
Eh
Energy
Value
Units
HF
-1265.0727511
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.13236224
Eh
Energy
Value
Units
HF
-1265.1323622
Eh
Report data
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