GENERAL INFO
Title:
pefurazoate_CONF2330_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213532
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:
-1165.25858303
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25858303
Eh
Zero-point correction
0.394350
Eh
Thermal correction to Energy
0.419176
Eh
Thermal correction to Enthalpy
0.420120
Eh
Thermal correction to Gibbs Free Energy
0.335003
Eh
Sum of electronic and zero-point Energies
-1164.864233
Eh
Sum of electronic and thermal Energies
-1164.839407
Eh
Sum of electronic and thermal Enthalpies
-1164.838463
Eh
Sum of electronic and thermal Free Energies
-1164.923580
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.7789
24.3131
31.0181
42.5257
49.2213
51.7394
55.8907
64.3618
72.1874
80.1105
91.8862
102.4507
111.2699
130.7552
155.8972
164.8071
177.5557
216.0624
226.2991
242.6059
256.5645
261.9810
282.2081
304.5654
333.8367
373.5818
382.5343
400.7244
433.2098
477.1282
499.7736
523.8549
550.2936
595.2029
610.9133
636.7041
646.9589
655.3776
665.9291
722.7368
747.7817
754.2226
767.2405
774.2009
775.0571
780.3268
830.4672
834.8958
841.3055
884.8501
888.5343
889.9072
899.5260
902.2693
906.0924
915.1869
936.1999
948.2821
950.2604
966.8800
973.5207
979.1578
1012.3379
1027.9152
1029.9859
1040.1778
1065.6200
1076.7219
1094.5834
1097.6355
1106.7192
1124.0778
1127.8229
1132.9004
1161.9024
1165.4323
1187.0633
1201.0601
1219.7205
1237.2552
1238.3791
1245.1867
1269.6379
1271.6964
1280.6330
1291.4460
1309.8967
1310.8562
1329.8561
1333.9363
1338.6633
1357.5357
1374.0336
1388.0933
1393.9501
1397.7308
1411.4431
1416.0847
1417.3909
1449.2809
1453.5752
1480.2727
1494.4719
1495.9172
1501.3980
1503.5621
1505.2206
1509.8454
1516.1732
1532.6530
1554.5827
1634.0646
1701.8812
1746.6811
1801.7559
2995.7847
3020.0043
3025.5967
3037.7816
3041.5380
3045.2749
3054.6009
3056.5430
3074.5167
3078.6071
3097.4308
3108.5130
3113.5014
3120.8731
3122.6729
3122.8184
3207.2806
3238.7220
3239.1935
3250.1063
3260.2331
3276.2358
3286.0626
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25858303
Eh
Energy
Value
Units
HF
-1165.258583
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25858303
Eh
Energy
Value
Units
HF
-1165.258583
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.33937687
Eh
Energy
Value
Units
HF
-1165.3393769
Eh
Report data
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