GENERAL INFO
Title:
propiconazole_RS_CONF142_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202297
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:
-1817.24332778
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24332778
Eh
Zero-point correction
0.307088
Eh
Thermal correction to Energy
0.327309
Eh
Thermal correction to Enthalpy
0.328254
Eh
Thermal correction to Gibbs Free Energy
0.255256
Eh
Sum of electronic and zero-point Energies
-1816.936240
Eh
Sum of electronic and thermal Energies
-1816.916018
Eh
Sum of electronic and thermal Enthalpies
-1816.915074
Eh
Sum of electronic and thermal Free Energies
-1816.988072
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.3532
27.1768
39.5069
45.2431
59.7265
75.3075
94.3198
123.0593
131.0763
155.5640
164.7196
170.9174
190.0520
196.3324
237.9331
252.9669
269.8723
294.9914
311.0973
369.6695
377.1906
398.3209
403.4234
451.1146
464.0276
464.9810
503.0071
552.3066
577.2151
630.0396
637.6750
675.6445
682.2034
693.3233
722.5259
753.5732
779.2739
803.4335
818.1886
845.6612
859.6611
869.5608
875.3941
887.4384
896.4304
899.8793
936.7463
970.8703
976.7249
988.5508
1005.4198
1021.7385
1026.7988
1047.1566
1053.9883
1064.4054
1080.2703
1100.4111
1120.9031
1144.2187
1158.6882
1164.6461
1166.7774
1180.3872
1211.2323
1225.1436
1230.5289
1246.4949
1273.7544
1286.8020
1299.2854
1304.8374
1307.6700
1344.3063
1353.2251
1358.1653
1379.8242
1384.9697
1393.6375
1398.6225
1407.4527
1421.1060
1428.1231
1457.3795
1472.5558
1495.0711
1496.7176
1496.9405
1508.2783
1510.4680
1521.0778
1539.5939
1591.3222
1622.7206
3003.3288
3014.8300
3020.0249
3024.7174
3028.3680
3049.5553
3075.2557
3083.2221
3088.0290
3097.7834
3109.6972
3154.9873
3196.9245
3210.3422
3214.0624
3244.4559
3256.0785
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24332778
Eh
Energy
Value
Units
HF
-1817.2433278
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.24332778
Eh
Energy
Value
Units
HF
-1817.2433278
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.31578528
Eh
Energy
Value
Units
HF
-1817.3157853
Eh
Report data
This HTML file