GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-05-c2/9e-pcbu3-05-c2-opt 9e-pcbu3-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2983
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H32BO4PPd
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: -1650.25879885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9880 -3.7119 -3.4218 5.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7544 -183.1558 -197.1382 -2.3737 -2.6948 -3.1974

JOB |

Energies

Energy Value Units
SCF Done: -1650.25879885 Eh
Zero-point correction 0.495169 Eh
Thermal correction to Energy 0.526729 Eh
Thermal correction to Enthalpy 0.527673 Eh
Thermal correction to Gibbs Free Energy 0.430282 Eh
Sum of electronic and zero-point Energies -1649.763630 Eh
Sum of electronic and thermal Energies -1649.732070 Eh
Sum of electronic and thermal Enthalpies -1649.731126 Eh
Sum of electronic and thermal Free Energies -1649.828516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9880 -3.7119 -3.4218 5.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7543 -183.1558 -197.1382 -2.3737 -2.6948 -3.1974

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