%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/water/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ethirimol CONF28 water 0 1 O 0.5649101926 2.1737809449 0.6324297911 N -1.2879056006 0.9736141663 0.1628184597 N -1.3212050380 -1.3538548837 0.0553284330 N -3.2273919673 -0.1619127957 -0.3794130038 C 2.1942205899 -0.2049989308 0.8905095704 C 3.0513024197 -0.0754290520 -0.3696676749 C 0.7242625920 -0.1975670685 0.5949165042 C 4.5455212960 -0.1035834100 -0.0796755799 C -0.0089479785 -1.3414598808 0.3685089395 C 0.0612331109 1.0586154846 0.4795566075 C -1.9334259365 -0.1958141895 -0.0459642040 C 5.3894675267 0.0165524735 -1.3391131631 C 0.6346019666 -2.6898110327 0.4646345766 C -4.0646611241 1.0233002095 -0.3908479236 C -5.4653759110 0.6644113962 -0.8382070580 H 2.4375429140 0.6127170657 1.5730103071 H 2.4676224149 -1.1227411163 1.4163522478 H 2.8017302988 -0.8866019533 -1.0615472800 H 2.7950254752 0.8552525735 -0.8852050009 H 4.7975018534 0.7072052039 0.6104900380 H 4.7956546582 -1.0338781999 0.4395932594 H -1.7829151332 1.8519726969 0.0706451181 H 5.1879007113 0.9520004765 -1.8644245296 H 5.1820428615 -0.8002273817 -2.0330546787 H 6.4559126871 -0.0090942886 -1.1116506201 H 0.9908862691 -2.8842989969 1.4777301871 H 1.4993420625 -2.7684475133 -0.1953940234 H -0.0694801643 -3.4737926030 0.1981128201 H -3.6769401511 -1.0617755416 -0.4429317187 H -4.1011524582 1.4780723997 0.6036280402 H -3.6471233418 1.7673404730 -1.0737331563 H -5.4669111778 0.2489579506 -1.8457638724 H -5.9232788992 -0.0610128861 -0.1649230804 H -6.0901234691 1.5559176588 -0.8413790070 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/water/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ethirimol CONF28 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/water/CONF28/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 ethirimol CONF28 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/water/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ethirimol CONF28 water 0 1