------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- ------------------------ !PROPERTY! ------------------------- name: PAL_Flags comment: The PAL Flags geom. index: 1 prop. index: 1 Diskflag: 2 ------------------------ !PROPERTY! ------------------------- name: SCF_Energy comment: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -345.9202571041 ------------------------ !PROPERTY! ------------------------- name: VdW_Correction comment: The Van der Waals Correction geom. index: 1 prop. index: 1 Van der Waals Correction: -0.0036296813 ------------------------ !PROPERTY! ------------------------- name: PAL_Flags comment: The PAL Flags geom. index: 2 prop. index: 1 Diskflag: 2 ------------------------ !PROPERTY! ------------------------- name: SCF_Energy comment: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -345.9202640288 ------------------------ !PROPERTY! ------------------------- name: VdW_Correction comment: The Van der Waals Correction geom. index: 2 prop. index: 1 Van der Waals Correction: -0.0036294906 ------------------------ !PROPERTY! ------------------------- name: PAL_Flags comment: The PAL Flags geom. index: 3 prop. index: 1 Diskflag: 2 ------------------------ !PROPERTY! ------------------------- name: SCF_Energy comment: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -345.9202649045 ------------------------ !PROPERTY! ------------------------- name: VdW_Correction comment: The Van der Waals Correction geom. index: 3 prop. index: 1 Van der Waals Correction: -0.0036294499 ------------------------ !PROPERTY! ------------------------- name: SCF_Electric_Properties comment: The SCF Calculated Electric Properties geom. index: 3 prop. index: 1 Filename : /scratch/cieritan/Tropylium/Orca/Alcohols/Benzyl_Alcohol.scfp Do Dipole Moment Calculation : 1 Do Quadrupole Moment Calculation : 0 Do Polarizability Calculation : 0 ** Dipole moment part of electric properties ** Magnitude of dipole moment (Debye) : 2.2086535418 Electronic Contribution: 0 1 2 0 2.935885 0.229406 0.000050 Nuclear Contribution: 0 1 2 0 -3.584028 -0.808159 -0.000059 Total Dipole moment: 0 1 2 0 -0.648143 -0.578754 -0.000009 ------------------------ !PROPERTY! ------------------------- name: THERMOCHEMISTRY_Energies comment: The Thermochemistry energies geom. index: 3 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 107.1320000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -345.9238943544 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0036289552 Number of frequencies : 45 Scaling Factor for frequencies : 1.0000000000 Vibrational frequencies : 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 116.381541 269.265634 338.931472 360.347850 443.650618 471.157476 12 13 14 15 16 17 0 530.529582 614.733268 634.869056 688.047515 766.669684 796.959889 18 19 20 21 22 23 0 846.790069 857.202688 894.426359 993.866589 1006.318623 1025.185869 24 25 26 27 28 29 0 1039.046111 1107.442000 1160.716526 1202.626227 1210.740811 1356.988183 30 31 32 33 34 35 0 1387.149370 1445.552765 1453.961936 1543.704857 1547.681354 1617.414670 36 37 38 39 40 41 0 1672.458008 1717.379203 3171.978890 3210.472826 3220.372794 3226.162520 42 43 44 0 3243.715523 3273.166073 3826.118685 Zero Point Energy (Hartree) : 0.1236821378 Inner Energy (Hartree) : -345.7937507186 Enthalpy (Hartree) : -345.7928065096 Electronic entropy : 0.0000000000 Rotational entropy : 0.0132090945 Vibrational entropy : 0.0056080469 Translational entropy : 0.0132090945 Entropy : 0.0377859527 Gibbs Energy (Hartree) : -345.8305924622 ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 15 Geometry Index: 1 Coordinates: C 1.350390000000 0.015334000000 0.000076000000 C 0.667883000000 -1.230000000000 0.000023000000 C -0.684184000000 -1.237949000000 -0.000008000000 C -1.431288000000 -0.005668000000 -0.000016000000 C -0.700583000000 1.237685000000 -0.000025000000 C 0.650225000000 1.249544000000 0.000009000000 H 1.234747000000 -2.152088000000 0.000012000000 H -1.225179000000 -2.175377000000 -0.000017000000 H -1.255480000000 2.166868000000 -0.000037000000 H 1.222756000000 2.165851000000 0.000001000000 C -2.781252000000 -0.018569000000 -0.000033000000 H -3.337298000000 -0.948020000000 -0.000036000000 H -3.354103000000 0.900640000000 -0.000045000000 O 2.650264000000 0.093282000000 0.000000000000 H 3.085296000000 -0.766399000000 -0.000040000000 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 15 Geometry Index: 2 Coordinates: C 1.350094632308 0.015524232566 -0.000026794134 C 0.667955747782 -1.230671705951 -0.000007488721 C -0.683946674253 -1.238562502077 -0.000008583585 C -1.431597495853 -0.005589211028 -0.000019115965 C -0.700491229881 1.238596324197 -0.000010840121 C 0.650113512813 1.250574203586 -0.000011278862 H 1.235671267594 -2.153153449505 0.000005018472 H -1.225295124483 -2.176724481625 -0.000005655872 H -1.255861265162 2.168458955495 -0.000013547110 H 1.223483286686 2.167234967755 -0.000006010230 C -2.781153402021 -0.018664348086 -0.000029279631 H -3.337431933486 -0.948639106202 -0.000030931795 H -3.354523830870 0.900878864551 -0.000033168356 O 2.650246611789 0.093189146051 0.000020124781 H 3.084929897038 -0.767317889727 0.000041551130 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 15 Geometry Index: 3 Coordinates: C 1.349854100327 0.015620240717 0.000019440881 C 0.668003283466 -1.230983067027 0.000005826829 C -0.683780715055 -1.238751967850 -0.000009240219 C -1.431776126575 -0.005546402797 -0.000016927414 C -0.700371902557 1.238935346001 -0.000017784771 C 0.650093272161 1.251051941990 -0.000002034445 H 1.236159528393 -2.153252161269 0.000009173683 H -1.225256767508 -2.176927559520 -0.000012817254 H -1.255913739314 2.168780805356 -0.000025972001 H 1.223957436677 2.167454764002 -0.000001929745 C -2.781067214319 -0.018730199598 -0.000028702982 H -3.337380222860 -0.948732519382 -0.000032621544 H -3.354667597485 0.900717256307 -0.000038575569 O 2.650084256538 0.093148930800 0.000010486679 H 3.084256408112 -0.767651407730 0.000005677874