GENERAL INFO

Title: /3c-pipr3/3c-pipr3-39-t2-lig/3c-pipr3-39-t2-lig-opt 3c-pipr3-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4981
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H53BO4P2Pd
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: -2232.19290375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1551 4.3888 -1.1389 4.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4368 -256.7616 -246.1530 -0.1607 2.0969 3.2014

JOB |

Energies

Energy Value Units
SCF Done: -2232.19290375 Eh
Zero-point correction 0.749141 Eh
Thermal correction to Energy 0.797757 Eh
Thermal correction to Enthalpy 0.798701 Eh
Thermal correction to Gibbs Free Energy 0.668016 Eh
Sum of electronic and zero-point Energies -2231.443763 Eh
Sum of electronic and thermal Energies -2231.395147 Eh
Sum of electronic and thermal Enthalpies -2231.394203 Eh
Sum of electronic and thermal Free Energies -2231.524887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1550 4.3888 -1.1389 4.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4373 -256.7618 -246.1531 -0.1604 2.0969 3.2014

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