GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn14-ts-t1-t2/3t-tbujohnphos-6cn14-ts-t1-t2-opt 3t_tbujohnphos_6cn14_ts_t1_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5353
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H37BNO4PPd
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: -2050.23620126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8278 1.7493 -1.1891 7.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.8918 -241.4519 -258.6055 -18.0559 17.3809 13.1998

JOB |

Energies

Energy Value Units
SCF Done: -2050.23620126 Eh
Zero-point correction 0.600725 Eh
Thermal correction to Energy 0.642013 Eh
Thermal correction to Enthalpy 0.642957 Eh
Thermal correction to Gibbs Free Energy 0.529525 Eh
Sum of electronic and zero-point Energies -2049.635476 Eh
Sum of electronic and thermal Energies -2049.594188 Eh
Sum of electronic and thermal Enthalpies -2049.593244 Eh
Sum of electronic and thermal Free Energies -2049.706676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8279 1.7494 -1.1891 7.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.8926 -241.4521 -258.6056 -18.0561 17.3810 13.1998

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