%chk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fenoxanil CONF23 water 0 1 Cl 1.7018879789 -2.4095180530 -1.6299405418 Cl 3.8577806830 2.4388492054 -0.7838528908 O 0.3189593621 -1.9463556005 0.8148767638 O -2.1574624179 -0.1474524683 2.5764715867 N -1.9081882421 -0.4345740578 0.3499874645 N -1.9937968326 2.8660715328 1.2269887659 C -2.7140792423 0.6989675064 -0.0707690015 C -2.4410068673 1.0002826276 -1.5722542859 C -4.2069625881 0.4881189254 0.2016686171 C -2.9624867380 -0.1014196139 -2.4893821048 C -0.9690124335 1.2830233634 -1.8626104847 C -1.6340157819 -0.7181966222 1.6299738493 C -0.6177880638 -1.8331597259 1.8742848642 C -2.2890237500 1.8937076725 0.6855848409 C -1.3184428176 -3.1721841252 1.9967951757 C 1.1360213888 -0.9097364267 0.5363793142 C 1.8770053769 -1.0051728146 -0.6436059947 C 1.2706985650 0.2374419588 1.3099858059 C 2.7213849308 0.0096666281 -1.0512046516 C 2.1075785308 1.2676678286 0.9067039600 C 2.8233659478 1.1501329734 -0.2698448965 H -3.0103984571 1.9091083501 -1.7852282498 H -1.4388291181 -0.9590255270 -0.3744094090 H -4.7835431080 1.3133973718 -0.2150944250 H -4.5440448081 -0.4377775150 -0.2591512911 H -4.4135346925 0.4312766461 1.2678847493 H -2.7706057966 0.1781025801 -3.5254036284 H -2.4642761054 -1.0584026586 -2.3215195121 H -4.0357068245 -0.2570274406 -2.3916953786 H -0.5488888006 2.0517557451 -1.2122596691 H -0.3480142529 0.3897935139 -1.7760629803 H -0.8683754399 1.6392314997 -2.8878458670 H -0.1096879445 -1.6022831195 2.8158384988 H -1.8378777664 -3.4376944316 1.0762027881 H -2.0474485702 -3.1345236458 2.8046027379 H -0.5986209436 -3.9548096029 2.2331477708 H 0.7331986802 0.3565063679 2.2408278519 H 3.2795919833 -0.0883477060 -1.9721700680 H 2.1908327447 2.1541413283 1.5198587049 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fenoxanil CONF23 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum fenoxanil CONF23 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/I/fenoxanil/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fenoxanil CONF23 water 0 1