GENERAL INFO
Title:
difenoconazole_RS_CONF127_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204922
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H17Cl2N3O3
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:
-2044.94204932
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.94204932
Eh
Zero-point correction
0.334239
Eh
Thermal correction to Energy
0.357540
Eh
Thermal correction to Enthalpy
0.358484
Eh
Thermal correction to Gibbs Free Energy
0.277516
Eh
Sum of electronic and zero-point Energies
-2044.607810
Eh
Sum of electronic and thermal Energies
-2044.584510
Eh
Sum of electronic and thermal Enthalpies
-2044.583566
Eh
Sum of electronic and thermal Free Energies
-2044.664534
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.7235
20.7968
32.4692
42.0776
46.3831
57.7957
78.8248
92.8294
96.4020
103.6484
139.2796
156.7510
168.1267
183.9879
186.9518
228.6996
250.9680
259.6818
278.0087
304.3518
321.5467
350.3195
355.3611
374.2424
390.5240
408.8779
419.2255
426.5311
437.1866
463.1433
485.0846
520.1554
534.1012
597.1455
622.6887
643.0011
650.4793
673.4848
682.4890
692.9531
704.2392
725.1912
736.6520
740.4479
758.3217
805.2737
820.9793
825.4099
831.6534
847.2394
859.0210
859.6227
874.4342
889.0495
896.5113
924.9923
948.4667
953.4304
958.8974
973.1771
975.4159
984.2407
994.2126
1022.9704
1029.7559
1030.8390
1063.4229
1071.4319
1083.9873
1098.8981
1123.3717
1129.1412
1157.7567
1160.1978
1168.3667
1189.4086
1194.5304
1210.1785
1216.7149
1222.6852
1232.9472
1256.2702
1258.0960
1294.6427
1305.6920
1307.3282
1316.7157
1322.3710
1327.1472
1350.2338
1373.2368
1388.2033
1392.0691
1396.5049
1418.5777
1426.4863
1434.9363
1451.5914
1476.8889
1489.1397
1498.0611
1506.0821
1515.3295
1517.7636
1539.3545
1598.7943
1620.5576
1625.8398
1643.7014
3015.1640
3031.7017
3046.4233
3079.0235
3102.5652
3111.4005
3124.3000
3163.5299
3187.8734
3191.7588
3192.5218
3203.4393
3206.1121
3206.9728
3210.4789
3246.4227
3262.9241
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.94204932
Eh
Energy
Value
Units
HF
-2044.9420493
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.94204932
Eh
Energy
Value
Units
HF
-2044.9420493
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2045.03279820
Eh
Energy
Value
Units
HF
-2045.0327982
Eh
Report data
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