GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-15-t2 9f-pcpr3-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/390
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H26BO4PPd
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: -1532.52193319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1415 2.8005 0.5593 5.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1948 -172.9999 -168.9147 -1.8046 -1.0645 1.6397

JOB |

Energies

Energy Value Units
SCF Done: -1532.52193319 Eh
Zero-point correction 0.409032 Eh
Thermal correction to Energy 0.437993 Eh
Thermal correction to Enthalpy 0.438937 Eh
Thermal correction to Gibbs Free Energy 0.347420 Eh
Sum of electronic and zero-point Energies -1532.112901 Eh
Sum of electronic and thermal Energies -1532.083940 Eh
Sum of electronic and thermal Enthalpies -1532.082996 Eh
Sum of electronic and thermal Free Energies -1532.174514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1415 2.8005 0.5593 5.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1945 -172.9999 -168.9147 -1.8046 -1.0645 1.6397

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