GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn12-ts-rxt-t1/3h-ptbu3-6cn12-ts-rxt-t1-opt 3h_ptbu3_6cn12_ts_rxt_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5655
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H37BNO4PPd
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: -1745.92710167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2104 -1.3101 -1.2398 7.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5604 -235.0578 -206.6142 -19.1532 8.1031 -4.7149

JOB |

Energies

Energy Value Units
SCF Done: -1745.92710167 Eh
Zero-point correction 0.553747 Eh
Thermal correction to Energy 0.590284 Eh
Thermal correction to Enthalpy 0.591228 Eh
Thermal correction to Gibbs Free Energy 0.489679 Eh
Sum of electronic and zero-point Energies -1745.373355 Eh
Sum of electronic and thermal Energies -1745.336818 Eh
Sum of electronic and thermal Enthalpies -1745.335874 Eh
Sum of electronic and thermal Free Energies -1745.437423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2104 -1.3102 -1.2398 7.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5605 -235.0580 -206.6143 -19.1534 8.1031 -4.7149

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