GENERAL INFO
Title:
pefurazoate_CONF426_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213483
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H23N3O4
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:
-1165.26201513
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26201513
Eh
Zero-point correction
0.395254
Eh
Thermal correction to Energy
0.419622
Eh
Thermal correction to Enthalpy
0.420566
Eh
Thermal correction to Gibbs Free Energy
0.338174
Eh
Sum of electronic and zero-point Energies
-1164.866761
Eh
Sum of electronic and thermal Energies
-1164.842393
Eh
Sum of electronic and thermal Enthalpies
-1164.841449
Eh
Sum of electronic and thermal Free Energies
-1164.923841
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.6559
25.7561
31.4356
47.2208
52.0914
62.0647
67.2715
75.1498
81.8374
83.6681
108.0669
114.1747
135.0504
151.7501
165.0747
184.0307
204.3893
222.0981
229.1916
246.0397
266.8622
276.5697
286.9384
326.2246
345.4555
364.4821
385.4408
423.8621
438.6468
441.8861
487.6102
519.7705
574.2712
602.1969
614.3625
644.4179
655.9012
656.4164
673.8132
707.7950
738.7818
750.8781
755.6763
776.3496
787.9247
794.4322
836.6255
848.4969
864.8349
873.0608
885.9790
889.6089
899.2296
903.9228
906.7325
916.6344
928.2510
938.5234
951.6613
965.7141
968.6109
980.0388
999.9580
1026.3515
1036.9048
1037.2148
1053.1333
1066.5361
1084.1786
1086.8295
1096.5348
1100.9193
1124.2601
1141.5276
1153.3917
1163.1343
1171.3365
1209.0583
1234.7176
1241.1091
1252.4963
1254.5089
1266.8795
1274.8220
1295.6365
1301.1289
1308.3023
1312.7049
1327.1107
1336.2326
1357.6918
1358.9340
1381.9742
1384.2643
1388.9021
1404.2291
1415.6833
1422.1668
1425.9505
1447.2997
1457.8218
1474.7815
1479.8193
1491.8879
1500.1181
1502.7292
1507.1759
1509.3189
1514.5280
1522.1988
1547.9484
1628.2125
1699.6687
1744.5420
1781.6466
3013.9311
3025.5228
3026.3433
3058.5341
3062.3655
3067.4426
3075.7281
3078.9207
3079.7076
3085.9828
3105.7042
3108.5294
3114.2463
3117.5807
3127.2245
3128.4222
3210.5478
3240.9119
3241.3909
3243.3349
3263.4963
3273.9249
3282.2501
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26201513
Eh
Energy
Value
Units
HF
-1165.2620151
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26201513
Eh
Energy
Value
Units
HF
-1165.2620151
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34253907
Eh
Energy
Value
Units
HF
-1165.3425391
Eh
Report data
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