GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-15-t2 2j-ptbu3-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1642
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H38BO4PPd
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: -1653.87323846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6309 3.4126 -0.6433 5.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3140 -195.6983 -196.4903 2.0888 1.3104 3.5509

JOB |

Energies

Energy Value Units
SCF Done: -1653.87323846 Eh
Zero-point correction 0.555925 Eh
Thermal correction to Energy 0.591511 Eh
Thermal correction to Enthalpy 0.592455 Eh
Thermal correction to Gibbs Free Energy 0.491121 Eh
Sum of electronic and zero-point Energies -1653.317314 Eh
Sum of electronic and thermal Energies -1653.281727 Eh
Sum of electronic and thermal Enthalpies -1653.280783 Eh
Sum of electronic and thermal Free Energies -1653.382118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6309 3.4126 -0.6433 5.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3142 -195.6984 -196.4904 2.0888 1.3103 3.5509

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