GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn02-ts-rxt-c1/3t-tbujohnphos-6cn02-ts-rxt-c1-opt 3t_tbujohnphos_6cn02_ts_rxt_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5377
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: -2050.22808640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8474 5.4534 2.8052 8.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.5834 -248.9701 -281.0796 -4.8509 -23.2952 -11.8543

JOB |

Energies

Energy Value Units
SCF Done: -2050.22808640 Eh
Zero-point correction 0.600634 Eh
Thermal correction to Energy 0.641959 Eh
Thermal correction to Enthalpy 0.642903 Eh
Thermal correction to Gibbs Free Energy 0.529454 Eh
Sum of electronic and zero-point Energies -2049.627452 Eh
Sum of electronic and thermal Energies -2049.586127 Eh
Sum of electronic and thermal Enthalpies -2049.585183 Eh
Sum of electronic and thermal Free Energies -2049.698633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8474 5.4534 2.8052 8.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.5834 -248.9701 -281.0796 -4.8509 -23.2953 -11.8543

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