GENERAL INFO

Title: /9g-pet3/9g-pet3-39-t2-lig 9g-pet3-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/317
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H41BO4P2Pd
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: -1996.79986530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6659 2.8926 -2.7083 4.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6732 -208.3946 -210.1302 4.2204 -5.1403 4.2439

JOB |

Energies

Energy Value Units
SCF Done: -1996.80003054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4644 3.0128 -2.7151 4.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2488 -208.7488 -209.9039 4.5388 -5.3642 4.4033

JOB |

Energies

Energy Value Units
SCF Done: -1996.80003054 Eh
Zero-point correction 0.583327 Eh
Thermal correction to Energy 0.624604 Eh
Thermal correction to Enthalpy 0.625548 Eh
Thermal correction to Gibbs Free Energy 0.505016 Eh
Sum of electronic and zero-point Energies -1996.216704 Eh
Sum of electronic and thermal Energies -1996.175426 Eh
Sum of electronic and thermal Enthalpies -1996.174482 Eh
Sum of electronic and thermal Free Energies -1996.295014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4644 3.0128 -2.7151 4.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2493 -208.7488 -209.9040 4.5387 -5.3643 4.4033

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