GENERAL INFO
Title:
pefurazoate_CONF587_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213447
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:
-1165.25993033
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25993033
Eh
Zero-point correction
0.394499
Eh
Thermal correction to Energy
0.419312
Eh
Thermal correction to Enthalpy
0.420256
Eh
Thermal correction to Gibbs Free Energy
0.335865
Eh
Sum of electronic and zero-point Energies
-1164.865432
Eh
Sum of electronic and thermal Energies
-1164.840618
Eh
Sum of electronic and thermal Enthalpies
-1164.839674
Eh
Sum of electronic and thermal Free Energies
-1164.924065
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.9125
21.9508
31.9106
45.2210
48.3324
52.1088
67.8125
69.2167
75.0558
84.3183
92.2986
106.7404
117.0473
128.9014
151.2930
164.8033
193.6582
204.8628
220.0528
239.7218
252.3329
259.4608
271.3079
304.4053
336.1449
362.5450
387.1673
402.3037
424.7605
437.7729
481.2555
535.8091
556.4988
607.2391
614.3670
642.0210
654.6141
655.6440
671.6874
726.7014
749.7366
754.8813
759.1196
768.8896
772.4308
794.6151
830.6523
837.9150
861.0460
874.7592
879.8538
886.7548
889.6332
907.1333
916.5180
923.1261
931.2552
936.5852
949.9762
957.6065
976.3895
1005.4767
1024.3405
1027.4452
1037.7802
1040.2548
1048.6963
1053.4751
1085.6697
1093.0265
1103.8267
1107.7122
1122.7213
1137.7170
1161.6034
1173.8491
1179.9186
1210.5223
1228.3285
1239.9745
1242.6535
1250.2784
1272.9926
1284.1458
1295.2178
1301.3061
1306.7619
1312.0009
1323.3906
1327.6822
1336.9110
1350.8473
1376.5619
1377.8772
1385.3309
1403.3720
1412.5693
1424.8244
1427.8742
1433.9808
1455.1255
1477.3367
1488.6857
1498.5473
1500.8566
1503.4338
1505.5830
1513.2666
1513.6483
1529.2006
1551.3804
1630.1494
1703.2805
1749.4638
1789.7138
2994.3720
3025.0082
3036.0570
3040.7993
3050.6325
3052.7322
3072.1532
3075.5973
3080.4104
3092.3811
3099.7191
3105.4739
3106.8727
3113.5391
3124.5779
3125.9240
3208.7324
3239.1607
3242.3004
3250.7639
3261.1152
3273.1532
3284.6684
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25993033
Eh
Energy
Value
Units
HF
-1165.2599303
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25993033
Eh
Energy
Value
Units
HF
-1165.2599303
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34079480
Eh
Energy
Value
Units
HF
-1165.3407948
Eh
Report data
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