GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne13-ts-etrxt-et1/3t-tbujohnphos-6cne13-ts-etrxt-et1-opt 3t_tbujohnphos_6cne13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5319
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2284.42654708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5695 -7.0391 -6.8582 12.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.4388 -325.8116 -305.3514 -13.6895 -5.7001 -26.9745

JOB |

Energies

Energy Value Units
SCF Done: -2284.42654708 Eh
Zero-point correction 0.745101 Eh
Thermal correction to Energy 0.792221 Eh
Thermal correction to Enthalpy 0.793165 Eh
Thermal correction to Gibbs Free Energy 0.668678 Eh
Sum of electronic and zero-point Energies -2283.681446 Eh
Sum of electronic and thermal Energies -2283.634326 Eh
Sum of electronic and thermal Enthalpies -2283.633382 Eh
Sum of electronic and thermal Free Energies -2283.757869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5695 -7.0391 -6.8583 12.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.4388 -325.8116 -305.3514 -13.6894 -5.7000 -26.9744

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