GENERAL INFO
Title:
ipconazole_RRS_CONF2_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203390
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H24ClN3O
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39364642
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39364642
Eh
Zero-point correction
0.397774
Eh
Thermal correction to Energy
0.419231
Eh
Thermal correction to Enthalpy
0.420175
Eh
Thermal correction to Gibbs Free Energy
0.347063
Eh
Sum of electronic and zero-point Energies
-1399.995872
Eh
Sum of electronic and thermal Energies
-1399.974415
Eh
Sum of electronic and thermal Enthalpies
-1399.973471
Eh
Sum of electronic and thermal Free Energies
-1400.046584
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.9066
33.8815
47.3079
72.3464
86.2234
104.4619
110.8380
119.1724
126.3293
143.5360
148.4175
202.2220
218.0215
234.6835
247.2751
251.6475
274.4759
294.5720
316.0105
327.9408
337.6085
347.1959
365.7648
385.3088
412.4402
422.2253
444.2068
456.5768
464.2393
485.9763
520.6664
563.2807
609.8423
635.9196
646.5723
650.6557
662.2889
684.9811
709.4304
729.9188
764.9083
811.6128
824.0749
835.2776
840.5391
853.0920
890.2876
895.9286
907.4458
910.5701
938.2907
942.6408
946.8646
964.4349
973.4427
982.8196
985.9241
1008.5479
1025.3464
1027.1855
1032.9794
1048.5600
1069.6484
1073.3218
1093.4523
1094.9860
1125.9547
1139.0240
1140.9800
1154.3351
1159.6351
1192.1439
1204.3464
1208.8206
1218.0622
1231.4124
1238.2769
1254.6795
1260.6613
1281.9143
1294.9916
1298.2658
1313.4025
1327.3637
1329.0661
1332.0120
1339.1456
1351.1597
1352.4728
1362.8777
1381.6184
1385.1934
1393.3136
1398.4290
1408.7850
1414.8479
1432.7863
1440.2100
1470.4832
1470.8919
1475.4089
1480.7514
1481.0545
1490.3244
1493.2345
1495.0028
1498.1479
1518.1374
1539.2489
1610.9538
1628.2599
2994.0252
3000.3145
3006.8311
3012.1622
3018.2806
3024.0685
3029.4921
3039.8264
3068.3368
3069.9947
3073.6762
3074.0829
3090.6261
3095.5373
3097.9831
3111.4414
3149.5888
3181.0986
3189.8785
3201.4075
3203.8623
3264.1017
3269.7662
3660.6251
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39364642
Eh
Energy
Value
Units
HF
-1400.3936464
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39364642
Eh
Energy
Value
Units
HF
-1400.3936464
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.45808803
Eh
Energy
Value
Units
HF
-1400.458088
Eh
Report data
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