%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/octanol/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ethirimol CONF28 octanol 0 1 O 0.5715617383 2.1675724428 0.6106855663 N -1.2887127465 0.9701342830 0.1653765272 N -1.3264756976 -1.3549481749 0.0669586919 N -3.2391474894 -0.1651658998 -0.3420758954 C 2.1968025455 -0.2101240979 0.8821340137 C 3.0567553661 -0.0669128740 -0.3752491589 C 0.7264563088 -0.2048554766 0.5872621628 C 4.5505850580 -0.0957752135 -0.0807238347 C -0.0104548382 -1.3461137324 0.3702921547 C 0.0668645318 1.0573407014 0.4693857571 C -1.9382001241 -0.1992628023 -0.0310534636 C 5.4012825971 0.0235636096 -1.3361967281 C 0.6237373358 -2.7003025369 0.4652486162 C -4.0690331876 1.0227215743 -0.3839433854 C -5.4680062986 0.6667925093 -0.8424490206 H 2.4346004768 0.6048107925 1.5702945799 H 2.4733212768 -1.1303092048 1.4019454740 H 2.8101031849 -0.8712625791 -1.0763483150 H 2.8001818172 0.8688673146 -0.8811882765 H 4.8006054996 0.7150955119 0.6103255497 H 4.7991446503 -1.0262327814 0.4395969342 H -1.7788546642 1.8510283798 0.0736708198 H 5.2035463825 0.9585698932 -1.8641939977 H 5.1989660851 -0.7941796994 -2.0309495928 H 6.4667913543 -0.0016206550 -1.1025905537 H 0.9739302959 -2.9019566181 1.4793695524 H 1.4895944467 -2.7867312554 -0.1924016437 H -0.0885084013 -3.4760298337 0.1944848085 H -3.6829360876 -1.0665534211 -0.4236156822 H -4.1153812598 1.4962087270 0.6022134316 H -3.6408944301 1.7536949189 -1.0759729299 H -5.4611895288 0.2410664995 -1.8460399899 H -5.9396391466 -0.0479559347 -0.1667038085 H -6.0875521048 1.5622227182 -0.8621860853 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/octanol/CONF28/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 CONF28 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/octanol/CONF28/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 CONF28 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/octanol/CONF28/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 CONF28 octanol 0 1