GENERAL INFO

Title: /2i-ptbu2cy/2i-ptbu2cy-24-t5 2i-ptbu2cy-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1677
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H42BO5PPd
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: -1807.45289225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1822 0.5354 -1.8099 2.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7677 -215.2948 -211.8145 0.3484 -4.2614 -3.5735

JOB |

Energies

Energy Value Units
SCF Done: -1807.45374576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1684 0.1544 -1.9480 2.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1866 -216.5806 -211.8019 2.5310 -3.1200 -4.4488

JOB |

Energies

Energy Value Units
SCF Done: -1807.45374576 Eh
Zero-point correction 0.616303 Eh
Thermal correction to Energy 0.655052 Eh
Thermal correction to Enthalpy 0.655996 Eh
Thermal correction to Gibbs Free Energy 0.547263 Eh
Sum of electronic and zero-point Energies -1806.837442 Eh
Sum of electronic and thermal Energies -1806.798694 Eh
Sum of electronic and thermal Enthalpies -1806.797750 Eh
Sum of electronic and thermal Free Energies -1806.906482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1684 0.1544 -1.9480 2.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1868 -216.5806 -211.8019 2.5310 -3.1200 -4.4488

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