GENERAL INFO
Title:
ipconazole_RSR_CONF327_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203174
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:
-1400.39473795
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39473795
Eh
Zero-point correction
0.396985
Eh
Thermal correction to Energy
0.419109
Eh
Thermal correction to Enthalpy
0.420053
Eh
Thermal correction to Gibbs Free Energy
0.342818
Eh
Sum of electronic and zero-point Energies
-1399.997753
Eh
Sum of electronic and thermal Energies
-1399.975629
Eh
Sum of electronic and thermal Enthalpies
-1399.974685
Eh
Sum of electronic and thermal Free Energies
-1400.051920
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.3854
23.6025
32.5589
38.3189
62.9273
63.8392
84.1627
86.4081
105.4453
119.2386
156.1357
177.0236
213.8224
226.9942
230.1205
260.3158
266.1740
281.6855
294.5990
302.3543
320.1272
333.6612
371.0754
376.7429
399.2940
401.0278
418.2943
430.3440
464.0430
527.7840
551.0136
568.6667
622.2042
641.1351
644.1248
665.4862
679.5246
689.0216
721.6692
747.4791
773.7289
794.2317
825.1219
834.2080
836.0466
860.0467
871.2946
889.7680
891.9666
905.1230
914.4418
934.3762
963.5305
965.6926
972.2129
978.3743
985.0445
993.7536
1010.8755
1025.1841
1027.8391
1033.5978
1050.4347
1088.5731
1089.8799
1101.8538
1111.3446
1127.3213
1134.1289
1148.2549
1165.3703
1189.4196
1201.1649
1205.6339
1211.5078
1224.8006
1231.1795
1237.5435
1260.1389
1282.7369
1288.2346
1300.2452
1313.4279
1317.8559
1322.1884
1333.4600
1339.2029
1352.9938
1354.5581
1360.4880
1380.7178
1386.0661
1394.5660
1399.0499
1408.4568
1411.0335
1421.0676
1430.4960
1468.9147
1472.8513
1479.0283
1482.5722
1483.3947
1486.1781
1488.2272
1494.9880
1495.6392
1513.6926
1536.4043
1610.3399
1625.9433
3006.4113
3011.6340
3020.1755
3025.7142
3036.7622
3040.9132
3055.9894
3058.4088
3072.6353
3076.7665
3079.9028
3081.4131
3088.0559
3089.9316
3094.8451
3100.3871
3139.2465
3172.6543
3173.6484
3199.3032
3200.4528
3259.2147
3273.0738
3787.8146
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39473795
Eh
Energy
Value
Units
HF
-1400.3947379
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.39473795
Eh
Energy
Value
Units
HF
-1400.3947379
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1400.45917090
Eh
Energy
Value
Units
HF
-1400.4591709
Eh
Report data
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