GENERAL INFO
Title:
pefurazoate_CONF248_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213523
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:
-1165.25908350
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25908350
Eh
Zero-point correction
0.394656
Eh
Thermal correction to Energy
0.419407
Eh
Thermal correction to Enthalpy
0.420351
Eh
Thermal correction to Gibbs Free Energy
0.336568
Eh
Sum of electronic and zero-point Energies
-1164.864428
Eh
Sum of electronic and thermal Energies
-1164.839677
Eh
Sum of electronic and thermal Enthalpies
-1164.838732
Eh
Sum of electronic and thermal Free Energies
-1164.922515
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7704
24.6141
32.9796
45.8518
49.9642
54.9346
63.1503
73.0045
82.9729
86.0377
107.3196
111.7891
123.8537
130.0577
138.6937
165.9838
182.6383
200.4253
219.5702
230.7285
246.6075
253.5761
271.2376
299.2347
349.1647
365.6022
386.8356
410.8810
440.0426
456.3770
486.2650
530.9270
564.3301
592.3542
615.1297
635.3123
652.0341
657.1664
665.4773
721.0059
746.1434
748.7167
759.1262
773.3936
779.6347
803.1307
837.0347
844.0866
846.1714
874.7293
883.3462
889.5539
899.7239
907.9658
915.0579
918.5880
929.4297
942.6318
949.5996
960.3479
968.2937
1002.9846
1022.8891
1024.7409
1037.5152
1038.3981
1048.3228
1058.9251
1086.2750
1100.2236
1103.2125
1113.8852
1124.3812
1148.2308
1159.6409
1166.1679
1180.8255
1203.9008
1219.0632
1235.5589
1240.3563
1249.4808
1274.3675
1282.5822
1294.7329
1299.9253
1312.2447
1317.8327
1322.2923
1336.0720
1345.6210
1358.3067
1376.1512
1381.0525
1389.4221
1404.4831
1415.6917
1421.6477
1429.8107
1434.6800
1455.0344
1477.4817
1489.5176
1497.2303
1501.3723
1503.9171
1504.6405
1514.9369
1515.2846
1518.1276
1550.1338
1622.7927
1703.0422
1748.2021
1793.6542
2993.9537
3025.3786
3030.5132
3034.7424
3040.3450
3046.9889
3070.5733
3077.7859
3089.5031
3093.0925
3101.7656
3102.2680
3114.4637
3116.6349
3124.4073
3139.8510
3208.3949
3238.6911
3239.3528
3258.9980
3261.9102
3275.1384
3277.1350
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25908350
Eh
Energy
Value
Units
HF
-1165.2590835
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25908350
Eh
Energy
Value
Units
HF
-1165.2590835
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.33995830
Eh
Energy
Value
Units
HF
-1165.3399583
Eh
Report data
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