GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn05-c2/3h-ptbu3-6cn05-c2-opt 3h_ptbu3_6cn05_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5669
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H37BNO4PPd
Calculation type: Geometry optimization Minimum
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: -1745.98206488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1618 -3.1651 -0.0388 8.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9467 -213.3951 -198.7497 -21.5326 2.0144 3.4678

JOB |

Energies

Energy Value Units
SCF Done: -1745.98206488 Eh
Zero-point correction 0.555159 Eh
Thermal correction to Energy 0.592282 Eh
Thermal correction to Enthalpy 0.593226 Eh
Thermal correction to Gibbs Free Energy 0.488711 Eh
Sum of electronic and zero-point Energies -1745.426906 Eh
Sum of electronic and thermal Energies -1745.389783 Eh
Sum of electronic and thermal Enthalpies -1745.388839 Eh
Sum of electronic and thermal Free Energies -1745.493354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1618 -3.1651 -0.0388 8.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9466 -213.3951 -198.7497 -21.5326 2.0142 3.4678

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