GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-18-t3-boh3 9d-mejohnphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/495
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: -1799.11607054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3100 3.7439 1.9886 5.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0381 -197.6320 -211.2976 -0.5803 3.1540 -0.2543

JOB |

Energies

Energy Value Units
SCF Done: -1799.11607054 Eh
Zero-point correction 0.463584 Eh
Thermal correction to Energy 0.497915 Eh
Thermal correction to Enthalpy 0.498859 Eh
Thermal correction to Gibbs Free Energy 0.395939 Eh
Sum of electronic and zero-point Energies -1798.652486 Eh
Sum of electronic and thermal Energies -1798.618156 Eh
Sum of electronic and thermal Enthalpies -1798.617212 Eh
Sum of electronic and thermal Free Energies -1798.720132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3100 3.7439 1.9886 5.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0383 -197.6320 -211.2976 -0.5803 3.1540 -0.2543

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