GENERAL INFO
Title:
pefurazoate_CONF1400_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213571
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:
-1165.25896083
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25896083
Eh
Zero-point correction
0.394711
Eh
Thermal correction to Energy
0.419449
Eh
Thermal correction to Enthalpy
0.420393
Eh
Thermal correction to Gibbs Free Energy
0.335559
Eh
Sum of electronic and zero-point Energies
-1164.864250
Eh
Sum of electronic and thermal Energies
-1164.839512
Eh
Sum of electronic and thermal Enthalpies
-1164.838568
Eh
Sum of electronic and thermal Free Energies
-1164.923402
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.1502
17.4624
29.7326
37.3478
43.0577
57.3999
61.4793
61.9084
76.1077
78.2627
94.9692
109.5476
131.2891
145.2769
147.1173
171.3788
192.8020
207.3758
217.3418
241.7979
258.8398
277.4201
287.1997
321.1759
350.0039
357.1303
365.8042
400.1589
436.1153
439.8970
484.0563
528.3854
570.9270
591.2637
614.4560
640.5825
654.7405
662.5953
669.0955
720.3500
740.9985
754.5100
774.0718
779.1542
791.5674
792.9928
832.8672
837.5618
848.5937
880.5154
884.5834
888.8768
899.2022
902.9130
906.7182
916.4466
928.4604
936.3962
947.3271
953.2942
966.7284
1005.8618
1021.0301
1027.4972
1027.8622
1038.4719
1040.4219
1054.7747
1096.6517
1097.6488
1099.1292
1104.2809
1128.2791
1143.1280
1164.1536
1172.5818
1176.4069
1211.6535
1232.2243
1236.2351
1243.0132
1253.4155
1254.2633
1279.6180
1291.5852
1302.5104
1312.5743
1316.1741
1329.7054
1334.6304
1352.7775
1357.7522
1358.9841
1385.0146
1387.3114
1401.3561
1417.0856
1426.2204
1428.0516
1448.9145
1455.4053
1472.6016
1488.5859
1499.5086
1500.6763
1502.9087
1506.9731
1514.3260
1518.5373
1521.1035
1548.9452
1626.2035
1702.0423
1740.6338
1791.6221
3012.3235
3024.9114
3026.5381
3048.4445
3051.9728
3066.1359
3067.1508
3072.6876
3078.3699
3084.8273
3103.0182
3104.1171
3111.9368
3113.7612
3122.0524
3124.3285
3209.0930
3238.1387
3241.8372
3256.1570
3266.2516
3274.5689
3282.3489
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25896083
Eh
Energy
Value
Units
HF
-1165.2589608
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25896083
Eh
Energy
Value
Units
HF
-1165.2589608
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.33954359
Eh
Energy
Value
Units
HF
-1165.3395436
Eh
Report data
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