GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-00-lpdoh2 9a-cbujohnphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2135
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H50O4P2Pd2
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: -2789.76783359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4464 -318.3189 -332.2414 0.1831 -20.2224 -0.3898

JOB |

Energies

Energy Value Units
SCF Done: -2789.76783359 Eh
Zero-point correction 0.789367 Eh
Thermal correction to Energy 0.841404 Eh
Thermal correction to Enthalpy 0.842348 Eh
Thermal correction to Gibbs Free Energy 0.700520 Eh
Sum of electronic and zero-point Energies -2788.978466 Eh
Sum of electronic and thermal Energies -2788.926429 Eh
Sum of electronic and thermal Enthalpies -2788.925485 Eh
Sum of electronic and thermal Free Energies -2789.067314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4463 -318.3189 -332.2414 0.1831 -20.2224 -0.3899

Report data Creative Commons License
This HTML file Creative Commons License