GENERAL INFO
Title:
pyrisoxazole_RR_CONF3_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214269
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:
-1265.07195660
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07195660
Eh
Zero-point correction
0.300037
Eh
Thermal correction to Energy
0.317285
Eh
Thermal correction to Enthalpy
0.318229
Eh
Thermal correction to Gibbs Free Energy
0.253275
Eh
Sum of electronic and zero-point Energies
-1264.771920
Eh
Sum of electronic and thermal Energies
-1264.754672
Eh
Sum of electronic and thermal Enthalpies
-1264.753727
Eh
Sum of electronic and thermal Free Energies
-1264.818682
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8689
34.3096
47.8982
54.9356
87.2426
142.6419
154.5566
178.3912
185.6567
265.1598
268.7254
289.9294
306.1349
316.5654
330.4740
341.3172
368.1914
386.5997
410.5145
417.9055
427.1789
463.4354
494.3573
514.5375
550.5735
587.6218
617.6522
637.0215
645.5844
679.9344
712.2444
728.4894
732.5317
751.1486
810.7233
822.8858
829.4274
837.0560
849.3002
880.1082
908.8315
937.2298
957.0755
963.3289
978.6235
982.2530
1003.4596
1008.2173
1030.7126
1035.0750
1039.5734
1059.1610
1081.9463
1101.7832
1120.3252
1131.4154
1143.4540
1152.9456
1159.7401
1183.4364
1186.2943
1209.4350
1222.0718
1225.5804
1234.3219
1274.6311
1287.1880
1305.5531
1310.1322
1324.4996
1346.7210
1359.9559
1388.1259
1417.3924
1439.0899
1444.7154
1448.5387
1484.0617
1495.0648
1500.4446
1504.0178
1514.3043
1519.1039
1522.4881
1607.2512
1612.9875
1627.9289
1636.2254
2973.2572
3016.2860
3041.1773
3059.2573
3090.0522
3112.9110
3115.8328
3120.0332
3127.3660
3145.0810
3155.0277
3158.2639
3184.7742
3191.5122
3198.1422
3199.3506
3210.0365
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07195660
Eh
Energy
Value
Units
HF
-1265.0719566
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07195660
Eh
Energy
Value
Units
HF
-1265.0719566
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.13216306
Eh
Energy
Value
Units
HF
-1265.1321631
Eh
Report data
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