GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-18-t3-boh3 9b-cptjohnphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/601
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H40BO5PPd
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: -2110.59133857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7552 3.9225 3.8754 6.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6596 -250.3175 -266.3608 -5.6986 -1.9578 -2.1487

JOB |

Energies

Energy Value Units
SCF Done: -2110.59133857 Eh
Zero-point correction 0.647893 Eh
Thermal correction to Energy 0.689100 Eh
Thermal correction to Enthalpy 0.690045 Eh
Thermal correction to Gibbs Free Energy 0.572135 Eh
Sum of electronic and zero-point Energies -2109.943445 Eh
Sum of electronic and thermal Energies -2109.902238 Eh
Sum of electronic and thermal Enthalpies -2109.901294 Eh
Sum of electronic and thermal Free Energies -2110.019204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7551 3.9225 3.8754 6.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6590 -250.3174 -266.3607 -5.6987 -1.9577 -2.1488

Report data Creative Commons License
This HTML file Creative Commons License