GENERAL INFO
Title:
pefurazoate_CONF127_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213576
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:
-1165.26250057
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26250057
Eh
Zero-point correction
0.395283
Eh
Thermal correction to Energy
0.419619
Eh
Thermal correction to Enthalpy
0.420563
Eh
Thermal correction to Gibbs Free Energy
0.339016
Eh
Sum of electronic and zero-point Energies
-1164.867218
Eh
Sum of electronic and thermal Energies
-1164.842882
Eh
Sum of electronic and thermal Enthalpies
-1164.841937
Eh
Sum of electronic and thermal Free Energies
-1164.923485
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.2803
29.5717
40.2493
47.0707
53.9569
63.6909
68.5693
77.9279
84.0749
100.6272
107.9934
117.0308
137.1148
144.8590
150.5809
184.9687
192.6310
211.0351
229.0121
255.2164
267.8090
286.0668
295.7230
312.1462
345.7352
364.6741
373.9474
414.9809
428.9219
453.5401
485.9906
508.8298
566.8484
605.2519
615.1401
643.5568
648.3143
657.9452
674.7703
726.0617
741.1356
752.5974
757.4594
775.3321
791.6779
802.2594
837.3601
848.1590
864.2411
883.1454
886.7115
890.7624
901.5820
902.3270
907.0073
917.7472
919.4160
940.9175
947.6011
955.0783
967.4704
989.1549
1011.9084
1027.9727
1035.7435
1037.8999
1052.1531
1060.5241
1085.3212
1087.6927
1097.4598
1102.9583
1125.1720
1146.8630
1164.2913
1168.0141
1172.1396
1206.0834
1222.1189
1238.4520
1241.8456
1254.9484
1267.7749
1275.6046
1299.3404
1300.6659
1303.4119
1317.6101
1330.6627
1338.0299
1357.5757
1365.0044
1387.4303
1389.3138
1392.6213
1404.9985
1416.4035
1421.4284
1426.4764
1451.0752
1460.7368
1475.5580
1477.8251
1483.3783
1499.7853
1504.5093
1505.6618
1508.6155
1513.9165
1520.7695
1549.7595
1625.8908
1702.2688
1732.9320
1791.4870
2999.4075
3023.9365
3025.1621
3039.4025
3043.1760
3055.2167
3065.2614
3080.0194
3083.8818
3091.9347
3101.5215
3104.2954
3115.0403
3120.1293
3124.2039
3134.6521
3209.0810
3241.4848
3242.4390
3267.2986
3271.3607
3274.5122
3284.7607
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26250057
Eh
Energy
Value
Units
HF
-1165.2625006
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.26250057
Eh
Energy
Value
Units
HF
-1165.2625006
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34294898
Eh
Energy
Value
Units
HF
-1165.342949
Eh
Report data
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