%chk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/octanol/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization butralin CONF4 octanol 0 1 O -0.3072347510 3.4930265953 0.6504487066 O 1.1568790599 -2.6762302150 1.2077334538 O 1.4565073016 2.5851751287 1.4130643707 O 0.4824031214 -3.1838875145 -0.7553351133 N 2.0096489119 0.0895449347 0.7411565009 N 0.3655045545 2.5117068473 0.8726015324 N 0.6115403416 -2.4091892918 0.1633750448 C -3.5746482232 -0.0356530328 -0.7148543611 C -2.1056734906 0.0394979148 -0.3213332119 C -4.2876944002 -1.0435123696 0.1947721475 C -3.6840967393 -0.4958560119 -2.1729119941 C -4.2694871890 1.3168780671 -0.5769267519 C 3.0902480126 -0.6274038838 0.0609160475 C 0.6971245104 0.0737878378 0.4494400237 C -1.4917385278 1.1857932071 0.1307718974 C -1.3101787971 -1.1056403338 -0.3686565952 C -0.1433793024 1.2226373250 0.4927469884 C 0.0037103230 -1.0947508634 0.0378863635 C 3.7859620081 0.3131518782 -0.9261846063 C 4.0689226223 -1.1747238106 1.0870256850 C 2.8703149221 0.8578115443 -2.0106758513 H 2.6832607832 -1.4481815972 -0.5283337070 H -4.2181845275 -0.7501599155 1.2439123688 H -5.3468015910 -1.1044758868 -0.0639715604 H -3.8746097110 -2.0494470798 0.1026305646 H -3.2354412200 -1.4781676985 -2.3315941863 H -4.7324719796 -0.5674054463 -2.4700132178 H -3.1944653118 0.2070662826 -2.8495019191 H -5.3147458025 1.2234409024 -0.8754409115 H -4.2597599564 1.6836692012 0.4514643310 H -3.8193595936 2.0808578634 -1.2139186156 H -2.0584635084 2.1013343662 0.2085700803 H -1.7456573374 -2.0494653904 -0.6724562966 H 2.3220143100 0.9613051520 1.1455012115 H 4.6068402484 -0.2445579859 -1.3849941496 H 4.2475013946 1.1383243328 -0.3739041384 H 3.5852175574 -1.8541786233 1.7868838328 H 4.8742836320 -1.7184121973 0.5926546823 H 4.5204700766 -0.3637748241 1.6622600984 H 2.1129633091 1.5333978024 -1.6107095915 H 3.4413608516 1.4215536013 -2.7493510956 H 2.3554439638 0.0543581426 -2.5413490695 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/octanol/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction butralin CONF4 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/octanol/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum butralin CONF4 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/octanol/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point butralin CONF4 octanol 0 1