GENERAL INFO
Title:
propiconazole_RR_CONF104_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202639
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.24397275
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24397275
Eh
Zero-point correction
0.306876
Eh
Thermal correction to Energy
0.327204
Eh
Thermal correction to Enthalpy
0.328148
Eh
Thermal correction to Gibbs Free Energy
0.255047
Eh
Sum of electronic and zero-point Energies
-1816.937097
Eh
Sum of electronic and thermal Energies
-1816.916769
Eh
Sum of electronic and thermal Enthalpies
-1816.915825
Eh
Sum of electronic and thermal Free Energies
-1816.988926
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.0573
27.7567
45.4518
53.6402
59.6357
76.5007
91.1673
105.7038
128.7979
142.6681
154.1001
170.7794
179.8184
199.8411
238.1414
253.7231
277.0010
297.4567
313.6675
333.3716
359.2421
392.1517
402.0537
420.2891
462.6179
494.2455
507.7483
528.6754
579.7533
638.8452
658.5713
678.8448
681.4295
693.1924
722.5637
752.6737
761.5529
804.9844
821.2511
846.9490
859.1732
867.3900
887.2597
887.5273
897.0136
912.7073
927.5259
972.7074
982.2414
990.2712
1000.6200
1022.0313
1031.5456
1053.3864
1059.2508
1064.6127
1079.5125
1106.7713
1121.1057
1153.9028
1158.0830
1162.3342
1171.7393
1180.0669
1209.5358
1228.0684
1232.7270
1246.1205
1272.9185
1287.0290
1304.8187
1306.6851
1309.0812
1332.9589
1346.9575
1359.7184
1374.9556
1386.4409
1398.7347
1402.3025
1407.4729
1418.5538
1429.1786
1457.6840
1472.8998
1493.8899
1495.0857
1498.2304
1501.5819
1508.0785
1513.5341
1539.8032
1591.3287
1622.7019
2994.6390
3006.9011
3015.9085
3019.3331
3026.3880
3032.7594
3068.0910
3083.9664
3089.0574
3096.4193
3120.5599
3153.3060
3197.0465
3210.4483
3214.0535
3245.1980
3255.9923
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24397275
Eh
Energy
Value
Units
HF
-1817.2439727
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24397275
Eh
Energy
Value
Units
HF
-1817.2439727
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31645593
Eh
Energy
Value
Units
HF
-1817.3164559
Eh
Report data
This HTML file