GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn17-ts-t2-t3/3t-tbujohnphos-6cn17-ts-t2-t3-opt 3t_tbujohnphos_6cn17_ts_t2_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5347
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39BNO5PPd
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: -2126.54851591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9242 -0.8713 2.4586 8.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.3983 -240.8191 -263.3032 13.2072 -7.0180 6.0923

JOB |

Energies

Energy Value Units
SCF Done: -2126.54851591 Eh
Zero-point correction 0.625528 Eh
Thermal correction to Energy 0.670060 Eh
Thermal correction to Enthalpy 0.671004 Eh
Thermal correction to Gibbs Free Energy 0.548790 Eh
Sum of electronic and zero-point Energies -2125.922988 Eh
Sum of electronic and thermal Energies -2125.878456 Eh
Sum of electronic and thermal Enthalpies -2125.877512 Eh
Sum of electronic and thermal Free Energies -2125.999726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9243 -0.8713 2.4586 8.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.3990 -240.8192 -263.3033 13.2073 -7.0181 6.0923

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