GENERAL INFO

Title: /9g-pet3/9g-pet3-41-p1-boh3 9g-pet3-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/313
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H41BO4P2Pd
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: -1996.85714981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7194 2.3269 -6.2030 7.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4336 -212.6625 -216.4434 -0.3460 1.8617 -5.3656

JOB |

Energies

Energy Value Units
SCF Done: -1996.85714981 Eh
Zero-point correction 0.587065 Eh
Thermal correction to Energy 0.626978 Eh
Thermal correction to Enthalpy 0.627922 Eh
Thermal correction to Gibbs Free Energy 0.514354 Eh
Sum of electronic and zero-point Energies -1996.270085 Eh
Sum of electronic and thermal Energies -1996.230172 Eh
Sum of electronic and thermal Enthalpies -1996.229227 Eh
Sum of electronic and thermal Free Energies -1996.342796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7194 2.3269 -6.2030 7.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4341 -212.6626 -216.4435 -0.3460 1.8617 -5.3656

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