GENERAL INFO
Title:
metconazole_cis_CONF27_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202941
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H22ClN3O
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:
-1361.05018754
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.05018754
Eh
Zero-point correction
0.369903
Eh
Thermal correction to Energy
0.389988
Eh
Thermal correction to Enthalpy
0.390932
Eh
Thermal correction to Gibbs Free Energy
0.319802
Eh
Sum of electronic and zero-point Energies
-1360.680284
Eh
Sum of electronic and thermal Energies
-1360.660199
Eh
Sum of electronic and thermal Enthalpies
-1360.659255
Eh
Sum of electronic and thermal Free Energies
-1360.730385
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.0124
32.5796
41.2822
60.3956
67.9204
81.1700
108.2778
122.8603
144.4236
159.2311
222.2022
232.8698
258.9978
277.1940
282.5201
294.5571
319.2578
325.2369
330.7704
360.0962
387.3713
392.6281
399.8620
418.6448
421.8422
445.5267
485.5908
524.7909
539.0091
582.4470
601.4667
647.8843
649.5181
661.8231
679.4614
693.8010
717.2667
740.1084
766.1839
784.4495
818.4069
835.5497
853.4861
857.1722
874.6426
887.9730
900.0371
903.0481
943.8123
946.6008
959.1798
960.6260
975.7327
977.1907
995.6574
1019.9060
1031.7611
1032.6886
1040.5305
1066.1746
1075.9165
1101.1193
1114.6845
1118.8198
1133.1698
1149.2781
1167.2315
1204.4997
1206.7768
1212.3172
1224.3160
1227.2384
1234.1827
1242.6759
1275.2095
1285.4525
1308.7444
1314.7064
1318.7304
1328.1270
1337.7304
1341.3672
1348.9213
1360.3723
1369.9316
1378.8481
1390.0636
1410.1591
1428.6657
1431.1497
1437.5587
1473.9828
1482.1141
1488.4128
1494.2196
1497.1843
1505.9047
1513.1146
1519.4819
1519.9508
1522.5032
1536.2738
1611.4129
1635.5633
3020.3799
3026.6827
3028.9555
3031.8348
3041.9999
3054.2054
3066.8393
3074.5275
3084.1793
3090.3419
3093.5381
3095.9115
3100.7832
3117.1121
3126.4817
3153.2571
3166.0141
3195.6690
3197.3264
3246.6033
3251.5130
3665.7975
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.05018754
Eh
Energy
Value
Units
HF
-1361.0501875
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.05018754
Eh
Energy
Value
Units
HF
-1361.0501875
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.11400789
Eh
Energy
Value
Units
HF
-1361.1140079
Eh
Report data
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