%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization isofetamid CONF3 octanol 0 1 S -0.4053517539 -3.5865403506 1.1522499183 O -3.3686308293 1.9840569336 -0.6551303929 O 2.9598846560 2.2884212931 -0.2509881961 O -1.5488305369 -1.0160691058 -1.5109037710 N -2.0880254745 -1.0527737258 0.6773520350 C -3.1106970495 -0.0247852853 0.5773648980 C -2.5710530509 1.2431274149 -0.1234300876 C -4.3348828931 -0.5563511153 -0.1727577606 C -3.5426350007 0.3583268398 1.9972281814 C -1.1179959245 1.5530128823 -0.1218673992 C -0.5057335494 2.0999610549 -1.2675169056 C -0.3264572861 1.2845139905 0.9910631815 C -1.3536353781 -1.4451501878 -0.3833681247 C 0.8623639780 2.3199975029 -1.2477358296 C 1.6473540793 2.0330364296 -0.1304209913 C 1.0361256414 1.5240250028 1.0107687328 C -1.2479985519 2.3998968926 -2.5371803669 C -0.2715059973 -2.4051659529 -0.0984464194 C 3.8942724749 1.7421558425 0.6883211583 C 0.9424584590 -2.4725921089 -0.7357498325 C 5.2011619026 2.4676455508 0.4481048130 C 4.0304296944 0.2412315650 0.5009907987 C 1.7601493448 -3.4956956729 -0.1789964230 C 1.3979965581 -1.5859968948 -1.8498426496 C 1.1637657051 -4.1753050782 0.8373189493 H -4.6786337317 -1.4700153130 0.3133553353 H -4.1149763928 -0.7879056680 -1.2132289815 H -5.1546752060 0.1593134288 -0.1507653277 H -4.3064459630 1.1333445081 1.9599781883 H -3.9728189158 -0.5079001786 2.5029440617 H -2.7239913265 0.7315981756 2.6132401956 H -1.7877372058 -1.3162155549 1.6027985811 H -0.7655552935 0.8874672148 1.8946956433 H 1.3508475351 2.7106492223 -2.1330336333 H 1.5907810225 1.2951888833 1.9097806458 H -0.5457675228 2.6015501272 -3.3453950912 H -1.8765925605 1.5655739949 -2.8479011815 H -1.8920292863 3.2729555468 -2.4377709008 H 3.5609417590 1.9614542335 1.7082080747 H 5.5781920872 2.2872867280 -0.5601589328 H 5.0909991308 3.5436581782 0.5883571858 H 5.9539829664 2.1183045413 1.1547790990 H 4.4051015634 0.0059126305 -0.4968133380 H 3.0871846417 -0.2878127946 0.6437164114 H 4.7376637216 -0.1593376701 1.2282343368 H 2.7594185298 -3.7136019671 -0.5303136305 H 0.9026391156 -1.8362842441 -2.7885278856 H 1.1910951124 -0.5348859588 -1.6465177434 H 2.4710350143 -1.6932044368 -2.0057118917 H 1.5621376767 -5.0017595440 1.4063638883 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/CONF3/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 isofetamid CONF3 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/CONF3/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 isofetamid CONF3 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point isofetamid CONF3 octanol 0 1