%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization isofetamid CONF1 water 0 1 S -0.1498960737 -3.5438589242 -0.4937316660 O -3.4044246824 2.0762422195 0.1813537187 O 2.9561291193 2.1407040732 -0.1101488553 O -1.6622886613 -0.7210798213 1.6949048570 N -2.0907373603 -1.1623743791 -0.4751208524 C -3.1246364993 -0.1470428504 -0.6112380970 C -2.6004485819 1.2407780063 -0.1754885439 C -3.5189079291 -0.0701834115 -2.0899325028 C -4.3699805945 -0.5151671292 0.1968385896 C -1.1451409245 1.5377343179 -0.2130240028 C -0.5356971711 2.2535499148 0.8364164113 C -0.3459393766 1.0740250633 -1.2547099108 C -1.3724926242 -1.3042990090 0.6581879899 C 0.8392362553 2.4279082372 0.8102292220 C 1.6321706738 1.9293391330 -0.2233285622 C 1.0225829139 1.2684634743 -1.2842917128 C -1.2881772320 2.7754854069 2.0255287033 C -0.1918410641 -2.1816417003 0.5690459279 C 3.8749069529 1.4208249492 -0.9463496112 C 0.9958398975 -2.0221260487 1.2385742753 C 3.9150663224 -0.0497528611 -0.5699602539 C 5.2203528598 2.0893577388 -0.7628074023 C 1.9370055594 -3.0236847239 0.8649956528 C 1.3315493513 -0.9467649483 2.2193589550 C 1.4579080004 -3.9049632108 -0.0523841215 H -3.9415902976 -1.0234464434 -2.4099060476 H -2.6817290505 0.1596650519 -2.7482329764 H -4.2771538442 0.6965583513 -2.2380246896 H -4.7002647104 -1.5126545760 -0.0938570570 H -4.1881464215 -0.5152023691 1.2692821582 H -5.1866753001 0.1739988545 -0.0098251070 H -1.6998770722 -1.5218783590 -1.3327307452 H -0.7827492363 0.5520672961 -2.0938497378 H 1.3243888444 2.9390251544 1.6335008155 H 1.5833249128 0.8835622686 -2.1238105331 H -0.5917357762 3.0935694312 2.7998713899 H -1.9105262035 3.6328893555 1.7717245214 H -1.9397945103 2.0178092581 2.4595839483 H 3.5752949929 1.5295553523 -1.9938063059 H 2.9468666024 -0.5399182967 -0.6757019189 H 4.6160037436 -0.5749013813 -1.2193305880 H 4.2515616573 -0.1790828563 0.4602712307 H 5.9594998714 1.6065023811 -1.4013927681 H 5.5667877432 2.0106738271 0.2689794547 H 5.1838563142 3.1437657687 -1.0377806110 H 2.9374767721 -3.0758801251 1.2713268817 H 0.7504196109 -0.0416481001 2.0625378505 H 1.1502796339 -1.2848484041 3.2430512871 H 2.3888954903 -0.6885747277 2.1469958901 H 1.9630178468 -4.7582765587 -0.4786203041 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction isofetamid CONF1 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum isofetamid CONF1 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point isofetamid CONF1 water 0 1