GENERAL INFO
Title:
metconazole_trans_CONF1_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202891
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:
-1361.04645215
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.04645215
Eh
Zero-point correction
0.370725
Eh
Thermal correction to Energy
0.390271
Eh
Thermal correction to Enthalpy
0.391215
Eh
Thermal correction to Gibbs Free Energy
0.323015
Eh
Sum of electronic and zero-point Energies
-1360.675727
Eh
Sum of electronic and thermal Energies
-1360.656182
Eh
Sum of electronic and thermal Enthalpies
-1360.655237
Eh
Sum of electronic and thermal Free Energies
-1360.723437
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.9384
37.7968
69.3316
71.6455
91.3724
99.1872
125.8117
143.2032
160.1045
196.6054
238.4187
266.6884
270.5274
273.6361
295.3749
299.3979
317.9399
334.1398
348.0108
360.5846
380.4955
390.8600
412.5927
420.8174
438.7600
448.5824
482.7614
521.4694
559.5858
586.9385
630.5309
646.4174
648.6641
673.7579
688.9204
690.8196
709.1459
729.2917
753.4378
805.9048
823.6324
838.9497
849.1815
864.6372
871.3884
897.3142
898.8534
920.7873
926.6472
947.2309
959.5744
968.8734
976.9998
981.1763
983.0584
1020.3855
1024.8996
1033.5662
1036.8719
1042.9531
1050.6006
1104.2672
1115.5070
1130.1709
1149.7242
1168.2889
1170.0585
1199.3054
1212.2397
1219.8371
1222.0921
1227.3960
1230.3361
1242.7197
1247.9281
1269.7625
1290.8689
1310.1054
1321.2711
1329.1580
1338.1092
1341.8086
1354.3811
1359.1811
1365.8250
1392.2995
1406.3407
1407.9128
1430.5215
1439.9617
1444.6134
1461.4444
1485.1395
1492.3658
1495.5654
1497.3024
1498.2275
1512.1112
1520.2238
1523.1102
1524.1574
1541.1096
1610.2168
1635.6721
3017.1515
3022.3800
3026.4280
3031.2790
3048.7281
3051.1713
3060.5340
3071.7073
3079.0912
3085.4463
3089.1511
3103.0148
3106.5017
3131.7355
3141.1381
3155.5970
3168.6437
3193.7385
3204.9173
3246.5894
3256.8655
3633.1845
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.04645215
Eh
Energy
Value
Units
HF
-1361.0464522
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.04645215
Eh
Energy
Value
Units
HF
-1361.0464522
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.10986938
Eh
Energy
Value
Units
HF
-1361.1098694
Eh
Report data
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