%chk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization bentazon CONF2 octanol 0 1 S -0.8673576134 -1.3407867287 -0.1912321398 O -0.6321277158 -1.4853107653 -1.6095709757 O -1.8954440523 -2.1319483519 0.4385350408 O -0.2752319062 2.3645033596 -0.1090476944 N -1.1204097530 0.2832442332 0.1487431947 N 0.5185752206 -1.5465460551 0.6772755655 C -2.5367008860 0.7364125753 0.2369603073 C -0.0699772426 1.1738904581 -0.0113454130 C 1.3041449069 0.6226390903 0.0052731985 C 1.5789146275 -0.6963706265 0.3757176017 C -3.0464164016 1.3222095302 -1.0705282614 C -2.7554590030 1.6388736782 1.4403531226 C 2.3689609659 1.4750019645 -0.2915788318 C 2.8915279438 -1.1436465492 0.4747445345 C 3.6730616739 1.0318152792 -0.2065069916 C 3.9298713033 -0.2779013110 0.1884983931 H -3.1082202580 -0.1692958812 0.4329059358 H 0.7358844605 -2.5128679334 0.9099465768 H -4.1197257442 1.4946432745 -0.9845162867 H -2.5760454920 2.2715566670 -1.3181199867 H -2.8932699185 0.6328157421 -1.9018064703 H -3.8290741984 1.7455099646 1.5973186763 H -2.3400387179 2.6353033164 1.3106371984 H -2.3349953226 1.1975406062 2.3440927650 H 2.1643829038 2.4954848142 -0.5856986216 H 3.0897356551 -2.1674410425 0.7673161388 H 4.4892303365 1.7009607309 -0.4416264148 H 4.9497933790 -0.6315325432 0.2637971770 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/CONF2/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 bentazon CONF2 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/CONF2/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 bentazon CONF2 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point bentazon CONF2 octanol 0 1