GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-18-t3-boh3 3l-tbumephos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/958
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO5PPd
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: -2073.73806866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8470 3.0941 5.2522 7.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6620 -246.7636 -266.5778 -6.4042 -0.6401 -4.5358

JOB |

Energies

Energy Value Units
SCF Done: -2073.73806866 Eh
Zero-point correction 0.656666 Eh
Thermal correction to Energy 0.700218 Eh
Thermal correction to Enthalpy 0.701162 Eh
Thermal correction to Gibbs Free Energy 0.581857 Eh
Sum of electronic and zero-point Energies -2073.081403 Eh
Sum of electronic and thermal Energies -2073.037851 Eh
Sum of electronic and thermal Enthalpies -2073.036907 Eh
Sum of electronic and thermal Free Energies -2073.156211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8470 3.0940 5.2523 7.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6614 -246.7635 -266.5777 -6.4043 -0.6401 -4.5358

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