GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-08-c3-boh3 9d-mejohnphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/515
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H28BO5PPd
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: -1799.14770170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1835 -6.0276 -2.3170 6.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4506 -204.8416 -200.1089 7.5058 -7.3741 -3.4247

JOB |

Energies

Energy Value Units
SCF Done: -1799.14777299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2110 -6.0802 -2.3324 6.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5325 -205.8413 -199.5374 7.6515 -7.2019 -3.7463

JOB |

Energies

Energy Value Units
SCF Done: -1799.14777299 Eh
Zero-point correction 0.464753 Eh
Thermal correction to Energy 0.498233 Eh
Thermal correction to Enthalpy 0.499177 Eh
Thermal correction to Gibbs Free Energy 0.399611 Eh
Sum of electronic and zero-point Energies -1798.683020 Eh
Sum of electronic and thermal Energies -1798.649540 Eh
Sum of electronic and thermal Enthalpies -1798.648596 Eh
Sum of electronic and thermal Free Energies -1798.748162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2109 -6.0803 -2.3324 6.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5331 -205.8413 -199.5374 7.6514 -7.2019 -3.7463

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