GENERAL INFO
Title:
pyrisoxazole_RS_CONF11_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214244
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:
-1265.07383127
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07383127
Eh
Zero-point correction
0.299956
Eh
Thermal correction to Energy
0.317182
Eh
Thermal correction to Enthalpy
0.318126
Eh
Thermal correction to Gibbs Free Energy
0.253391
Eh
Sum of electronic and zero-point Energies
-1264.773876
Eh
Sum of electronic and thermal Energies
-1264.756649
Eh
Sum of electronic and thermal Enthalpies
-1264.755705
Eh
Sum of electronic and thermal Free Energies
-1264.820440
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.2605
36.1767
58.3398
71.7857
84.0966
136.7780
157.2461
182.8429
204.6376
247.0534
263.3697
266.0432
293.4091
312.5311
324.1694
340.6705
372.4818
409.0711
412.6410
416.5119
426.3029
447.5801
499.8450
533.7820
544.3433
586.8572
635.0242
638.3050
649.0898
678.3662
725.6173
732.0799
735.5155
771.3066
795.0341
817.4618
822.9914
835.7254
854.5832
885.4331
908.2611
950.7206
956.7235
962.7022
979.5501
991.7458
996.4756
1008.4174
1029.4493
1033.3291
1039.3666
1059.3769
1076.3717
1100.9525
1112.4058
1129.6965
1142.1992
1149.9323
1160.1103
1167.6995
1184.8583
1209.1167
1221.0274
1224.9850
1227.8673
1273.3099
1282.0128
1296.1233
1313.0904
1325.3035
1334.9755
1357.2561
1371.5956
1415.5898
1433.0057
1444.1119
1448.5404
1483.8158
1494.9430
1500.0454
1504.5723
1511.0408
1517.6176
1522.0157
1609.0069
1612.6914
1628.5574
1636.2527
2972.7673
3011.5626
3037.2680
3063.8081
3091.2367
3109.9556
3111.6444
3128.0272
3131.9841
3146.5848
3152.0711
3159.6884
3186.6439
3191.5412
3195.4432
3196.9074
3223.0074
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07383127
Eh
Energy
Value
Units
HF
-1265.0738313
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.07383127
Eh
Energy
Value
Units
HF
-1265.0738313
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.13388116
Eh
Energy
Value
Units
HF
-1265.1338812
Eh
Report data
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