GENERAL INFO
Title:
myclobutanil_CONF78_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202729
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17ClN4
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31034148
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31034148
Eh
Zero-point correction
0.298915
Eh
Thermal correction to Energy
0.317942
Eh
Thermal correction to Enthalpy
0.318886
Eh
Thermal correction to Gibbs Free Energy
0.249100
Eh
Sum of electronic and zero-point Energies
-1261.011426
Eh
Sum of electronic and thermal Energies
-1260.992399
Eh
Sum of electronic and thermal Enthalpies
-1260.991455
Eh
Sum of electronic and thermal Free Energies
-1261.061242
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.5357
32.7103
44.7490
55.7098
65.4602
72.9585
90.3646
110.6599
140.0693
142.9650
163.1286
182.7554
216.7985
227.6896
254.3593
259.3502
318.9893
326.1333
381.6941
391.1694
396.1254
419.4980
435.5005
471.2315
528.2889
535.6139
632.6169
643.1924
658.2431
681.7000
688.5550
726.4226
741.6025
751.4987
761.6462
805.3994
836.4357
846.5536
881.2130
885.9614
907.0760
908.6944
911.4078
934.8285
969.5992
982.1057
994.8743
1021.2883
1025.4487
1030.5143
1056.8227
1071.8529
1084.9150
1098.5556
1125.4563
1134.7345
1145.9406
1156.5486
1208.3547
1220.4162
1224.4973
1235.7620
1270.8683
1287.5154
1299.8824
1315.6826
1327.9259
1340.2005
1340.5285
1352.3334
1370.9134
1386.4808
1402.9222
1404.8590
1410.5248
1430.4653
1468.8074
1470.1825
1477.3625
1480.9172
1482.5248
1489.4463
1499.0770
1520.6194
1537.9967
1612.0903
1629.0992
2304.5807
3006.2637
3013.6412
3016.0286
3030.3053
3044.8890
3054.9947
3074.8584
3079.2458
3089.3310
3103.0820
3164.1888
3191.7404
3193.7287
3207.4262
3208.6754
3262.5224
3272.7488
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31034148
Eh
Energy
Value
Units
HF
-1261.3103415
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.31034148
Eh
Energy
Value
Units
HF
-1261.3103415
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.36835618
Eh
Energy
Value
Units
HF
-1261.3683562
Eh
Report data
This HTML file