GENERAL INFO

Title: /2i-ptbu2cy/2i-ptbu2cy-10-ts-c3-c4 2i-ptbu2cy-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1701
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H39O2PPd
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: -1555.39505470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2565 4.7238 2.3541 5.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4036 -199.3361 -188.2147 -3.8075 -0.9256 -6.2127

JOB |

Energies

Energy Value Units
SCF Done: -1555.39505470 Eh
Zero-point correction 0.563538 Eh
Thermal correction to Energy 0.595992 Eh
Thermal correction to Enthalpy 0.596936 Eh
Thermal correction to Gibbs Free Energy 0.503696 Eh
Sum of electronic and zero-point Energies -1554.831517 Eh
Sum of electronic and thermal Energies -1554.799063 Eh
Sum of electronic and thermal Enthalpies -1554.798118 Eh
Sum of electronic and thermal Free Energies -1554.891358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2565 4.7238 2.3541 5.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4035 -199.3360 -188.2147 -3.8074 -0.9256 -6.2127

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