GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-07-ts-c2-c3 3l-tbumephos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/978
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO5PPd
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: -2073.73849682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2115 3.0850 -2.3716 5.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3155 -254.8613 -239.6177 5.3145 -0.1421 6.9934

JOB |

Energies

Energy Value Units
SCF Done: -2073.73849682 Eh
Zero-point correction 0.655742 Eh
Thermal correction to Energy 0.698457 Eh
Thermal correction to Enthalpy 0.699401 Eh
Thermal correction to Gibbs Free Energy 0.583617 Eh
Sum of electronic and zero-point Energies -2073.082755 Eh
Sum of electronic and thermal Energies -2073.040040 Eh
Sum of electronic and thermal Enthalpies -2073.039095 Eh
Sum of electronic and thermal Free Energies -2073.154880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2115 3.0850 -2.3716 5.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3154 -254.8613 -239.6175 5.3145 -0.1421 6.9934

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