GENERAL INFO
Title:
difenoconazole_RR_CONF112_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205129
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:
-2044.94289024
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.94289024
Eh
Zero-point correction
0.334135
Eh
Thermal correction to Energy
0.357512
Eh
Thermal correction to Enthalpy
0.358456
Eh
Thermal correction to Gibbs Free Energy
0.277279
Eh
Sum of electronic and zero-point Energies
-2044.608755
Eh
Sum of electronic and thermal Energies
-2044.585378
Eh
Sum of electronic and thermal Enthalpies
-2044.584434
Eh
Sum of electronic and thermal Free Energies
-2044.665612
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.5258
22.5548
33.3376
33.9721
50.7765
61.7092
70.0142
81.0880
106.3586
111.6502
124.9081
163.0443
174.0495
185.1948
188.3923
224.8421
244.6744
254.3207
271.3679
284.5165
319.1364
336.7715
354.3532
383.8137
393.8799
410.8909
421.4393
426.6040
463.1953
469.6797
488.3593
518.3011
530.8018
582.2792
605.0413
633.9306
643.4070
653.5731
672.2454
680.1895
693.3546
704.8860
725.1530
734.0507
761.3698
810.3505
819.6981
825.4734
844.4580
858.2261
858.9625
869.3001
888.5354
896.4600
898.5129
922.8727
937.7428
958.4107
967.0976
972.9244
975.2294
983.4615
995.5685
1019.8564
1029.7337
1044.2851
1058.3855
1072.5560
1099.0068
1107.8475
1129.8707
1146.1900
1157.8883
1159.9786
1164.1486
1182.9701
1190.1749
1211.6065
1216.4274
1225.8914
1239.3785
1251.7389
1259.1588
1294.5816
1304.3723
1307.3062
1317.2148
1323.7077
1337.6887
1353.4565
1368.4083
1386.0490
1393.6673
1408.4835
1426.0735
1429.2705
1435.5658
1452.2538
1475.9640
1484.6731
1500.9619
1507.6677
1510.6096
1518.1980
1538.6264
1599.2768
1620.6492
1626.3806
1644.3987
3003.8305
3028.8093
3033.0071
3081.6200
3100.9983
3109.7057
3115.6051
3164.4229
3188.0603
3191.8179
3195.3759
3203.3875
3206.1319
3209.2732
3211.0120
3245.9625
3260.5096
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.94289024
Eh
Energy
Value
Units
HF
-2044.9428902
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.94289024
Eh
Energy
Value
Units
HF
-2044.9428902
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2045.03362272
Eh
Energy
Value
Units
HF
-2045.0336227
Eh
Report data
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