%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/octanol/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ethirimol CONF33 octanol 0 1 O 0.5579330528 2.2342256532 -0.6273561178 N -1.2947249974 0.9907131947 -0.2877361440 N -1.2504315317 -1.3133730170 0.0384831705 N -3.2451427678 -0.1916731156 0.0902714420 C 2.2971769488 -0.0729610629 -0.4795197447 C 2.9966608190 0.2571992640 0.8417546755 C 0.8030813654 -0.1146139384 -0.3510801715 C 4.5185949925 0.2973593683 0.7433015707 C 0.0917310191 -1.2660712059 -0.1075558416 C 0.0837675466 1.1177674469 -0.4376126051 C -1.9150983358 -0.1877083529 -0.0551025334 C 5.1548772321 -1.0499075654 0.4294476211 C 0.7837000240 -2.5904299123 0.0064154554 C -4.1159440548 0.9536718410 -0.0792693821 C -5.5489475673 0.5726919193 0.2285128906 H 2.6605436828 -1.0265770840 -0.8662946502 H 2.5796973194 0.6761933171 -1.2245604667 H 2.6347818933 1.2260585803 1.1961555938 H 2.7026280623 -0.4735775956 1.6028992601 H 4.8149444063 1.0293000246 -0.0148026696 H 4.9204608128 0.6667356578 1.6907928082 H -1.8269907059 1.8499762277 -0.3462684024 H 4.8700370829 -1.8027676686 1.1681195321 H 6.2441023977 -0.9834449061 0.4353384719 H 4.8633406109 -1.4271886531 -0.5519260329 H 0.0769050734 -3.3670936661 0.2902126571 H 1.5821615857 -2.5676897022 0.7491900296 H 1.2402011499 -2.8809471162 -0.9419161719 H -3.6603983721 -1.1016747382 0.2145305352 H -3.8086181819 1.7609462140 0.5916554271 H -4.0512636060 1.3387924523 -1.1019989370 H -5.9015361163 -0.2212967500 -0.4312920705 H -5.6594894456 0.2388374859 1.2605386350 H -6.1978754612 1.4351840643 0.0840219639 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/octanol/CONF33/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 ethirimol CONF33 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/octanol/CONF33/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 ethirimol CONF33 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/octanol/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point ethirimol CONF33 octanol 0 1