GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-58-c2alt/3h-ptbu3-58-c2alt-opt 3h-ptbu3-58-c2alt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4591
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: -1653.89772053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6797 -3.7963 -1.3225 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0074 -203.2339 -189.8102 0.4914 4.0375 -4.9815

JOB |

Energies

Energy Value Units
SCF Done: -1653.89772053 Eh
Zero-point correction 0.555503 Eh
Thermal correction to Energy 0.591286 Eh
Thermal correction to Enthalpy 0.592230 Eh
Thermal correction to Gibbs Free Energy 0.490661 Eh
Sum of electronic and zero-point Energies -1653.342217 Eh
Sum of electronic and thermal Energies -1653.306435 Eh
Sum of electronic and thermal Enthalpies -1653.305490 Eh
Sum of electronic and thermal Free Energies -1653.407060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6797 -3.7963 -1.3225 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0079 -203.2341 -189.8102 0.4914 4.0377 -4.9815

Report data Creative Commons License
This HTML file Creative Commons License