GENERAL INFO
Title:
pefurazoate_CONF435_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213481
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:
-1165.25918080
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25918080
Eh
Zero-point correction
0.395011
Eh
Thermal correction to Energy
0.419656
Eh
Thermal correction to Enthalpy
0.420600
Eh
Thermal correction to Gibbs Free Energy
0.336151
Eh
Sum of electronic and zero-point Energies
-1164.864170
Eh
Sum of electronic and thermal Energies
-1164.839525
Eh
Sum of electronic and thermal Enthalpies
-1164.838581
Eh
Sum of electronic and thermal Free Energies
-1164.923030
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.7837
23.3845
30.6379
44.4911
49.8027
52.3558
56.4161
59.5110
70.9535
77.6858
89.1229
100.3697
132.3267
136.6404
146.1253
165.5787
189.0305
211.0348
217.1198
254.3191
255.7888
286.2697
315.1573
319.4982
363.0051
378.1098
392.7552
401.8990
426.1854
475.1184
493.6196
525.7199
543.5409
610.7545
614.4763
641.1881
657.9931
670.4759
686.8737
720.3907
747.4359
757.4158
758.7561
768.6191
774.7448
799.1411
802.8767
832.7048
854.3497
867.2657
884.1738
887.9792
888.5234
901.0688
906.5299
915.8283
922.8798
935.2172
949.9621
971.5697
978.3474
996.2393
1002.1008
1026.2595
1030.8880
1034.9454
1062.2315
1064.4937
1084.0431
1101.1221
1107.0470
1121.2249
1124.3653
1135.1595
1152.4251
1166.0333
1187.8699
1195.4928
1240.1671
1245.1774
1247.6943
1260.4245
1275.1815
1289.3411
1292.1407
1299.6838
1307.9882
1319.8697
1326.4475
1343.8026
1350.3536
1358.9590
1364.7692
1382.2907
1384.7541
1399.2808
1411.9820
1422.7836
1427.3328
1447.6553
1455.3997
1490.4086
1495.2816
1497.8340
1502.2440
1503.2642
1504.0062
1505.5536
1510.2937
1532.1060
1552.8906
1633.7398
1700.0935
1743.5640
1774.3791
3002.8067
3023.7118
3038.0167
3041.0743
3058.2389
3059.6595
3063.8176
3065.3084
3081.5018
3087.8181
3101.9142
3114.5064
3116.5079
3122.7346
3125.2135
3127.6269
3206.5005
3238.6000
3242.7281
3249.9151
3263.2471
3276.6843
3286.7282
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25918080
Eh
Energy
Value
Units
HF
-1165.2591808
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.25918080
Eh
Energy
Value
Units
HF
-1165.2591808
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.34022973
Eh
Energy
Value
Units
HF
-1165.3402297
Eh
Report data
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