GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-73-hc1-boh3 2j-ptbu3-73-hc1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2551
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H47B2O6PPd
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: -2214.80008479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 0.9442 -5.6742 5.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2067 -265.9935 -273.8539 -8.3540 11.7148 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -2214.80008479 Eh
Zero-point correction 0.727572 Eh
Thermal correction to Energy 0.774191 Eh
Thermal correction to Enthalpy 0.775135 Eh
Thermal correction to Gibbs Free Energy 0.650303 Eh
Sum of electronic and zero-point Energies -2214.072513 Eh
Sum of electronic and thermal Energies -2214.025894 Eh
Sum of electronic and thermal Enthalpies -2214.024950 Eh
Sum of electronic and thermal Free Energies -2214.149782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 0.9442 -5.6742 5.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2068 -265.9934 -273.8539 -8.3539 11.7148 -0.0219

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