GENERAL INFO
Title:
triadimefon_CONF6_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201194
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H16ClN3O2
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:
-1318.29547770
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.29547770
Eh
Zero-point correction
0.284622
Eh
Thermal correction to Energy
0.303624
Eh
Thermal correction to Enthalpy
0.304568
Eh
Thermal correction to Gibbs Free Energy
0.234860
Eh
Sum of electronic and zero-point Energies
-1318.010856
Eh
Sum of electronic and thermal Energies
-1317.991854
Eh
Sum of electronic and thermal Enthalpies
-1317.990910
Eh
Sum of electronic and thermal Free Energies
-1318.060618
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7675
36.2153
41.0557
46.4616
56.4463
79.7536
93.6011
108.0639
174.7460
200.8455
210.2144
220.7556
242.2699
254.5089
271.6996
288.7850
301.8574
339.1206
350.3620
355.8771
369.8299
389.7374
423.4175
426.9556
463.0443
518.4580
551.9781
597.4285
640.6724
649.6085
658.8549
687.2583
712.9646
759.0294
782.3917
823.0055
829.3248
839.0834
844.1235
871.0637
906.2559
922.1099
940.2364
953.4623
955.2961
970.4399
975.5131
977.0385
1008.7324
1026.1446
1035.4524
1043.8763
1060.0635
1085.7466
1105.1888
1143.6720
1157.4095
1208.2831
1214.3278
1218.1760
1220.3364
1242.9239
1244.0854
1281.9341
1309.6497
1316.5466
1333.1165
1363.5052
1381.4904
1401.4317
1407.5404
1412.2513
1441.0535
1441.4286
1461.5754
1482.3289
1486.1509
1488.6972
1505.8923
1512.0530
1521.6953
1524.2316
1540.1535
1620.2730
1634.7383
1797.3269
3025.3921
3031.2534
3036.9329
3090.4054
3092.8092
3098.0240
3101.0719
3102.0527
3110.1142
3117.8505
3189.3955
3193.7995
3204.7356
3206.4233
3247.3171
3278.3647
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.29547770
Eh
Energy
Value
Units
HF
-1318.2954777
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.29547770
Eh
Energy
Value
Units
HF
-1318.2954777
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1318.36021231
Eh
Energy
Value
Units
HF
-1318.3602123
Eh
Report data
This HTML file