GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-01-rxt 3k-tbujohnphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1066
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H38BO4PPd
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: -1958.17956001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2643 -1.9270 1.6411 4.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0502 -227.7381 -237.4434 2.5472 6.7622 -5.5126

JOB |

Energies

Energy Value Units
SCF Done: -1958.17956001 Eh
Zero-point correction 0.604085 Eh
Thermal correction to Energy 0.643280 Eh
Thermal correction to Enthalpy 0.644224 Eh
Thermal correction to Gibbs Free Energy 0.535333 Eh
Sum of electronic and zero-point Energies -1957.575475 Eh
Sum of electronic and thermal Energies -1957.536280 Eh
Sum of electronic and thermal Enthalpies -1957.535336 Eh
Sum of electronic and thermal Free Energies -1957.644227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2644 -1.9270 1.6411 4.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0500 -227.7381 -237.4432 2.5471 6.7622 -5.5127

Report data Creative Commons License
This HTML file Creative Commons License