GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-39-t2-lig/3d-pcpt3-39-t2-lig-opt 3d-pcpt3-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4913
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H65BO4P2Pd
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: -2695.81580486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5214 3.5035 -2.7351 5.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9601 -319.0416 -320.4129 6.4018 -0.7050 6.9057

JOB |

Energies

Energy Value Units
SCF Done: -2695.81580486 Eh
Zero-point correction 0.965895 Eh
Thermal correction to Energy 1.019618 Eh
Thermal correction to Enthalpy 1.020563 Eh
Thermal correction to Gibbs Free Energy 0.872571 Eh
Sum of electronic and zero-point Energies -2694.849910 Eh
Sum of electronic and thermal Energies -2694.796186 Eh
Sum of electronic and thermal Enthalpies -2694.795242 Eh
Sum of electronic and thermal Free Energies -2694.943234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5214 3.5035 -2.7351 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9606 -319.0416 -320.4129 6.4017 -0.7049 6.9057

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