GENERAL INFO

Title: /3f-davephos/3f-davephos-21-t4 3f-davephos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1207
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46NO2PPd
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: -2070.72140959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6012 0.0726 0.8800 1.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1733 -255.8384 -270.9991 -1.7070 4.6316 5.9499

JOB |

Energies

Energy Value Units
SCF Done: -2070.72140959 Eh
Zero-point correction 0.724434 Eh
Thermal correction to Energy 0.766315 Eh
Thermal correction to Enthalpy 0.767259 Eh
Thermal correction to Gibbs Free Energy 0.650758 Eh
Sum of electronic and zero-point Energies -2069.996976 Eh
Sum of electronic and thermal Energies -2069.955094 Eh
Sum of electronic and thermal Enthalpies -2069.954150 Eh
Sum of electronic and thermal Free Energies -2070.070651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6012 0.0726 0.8800 1.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1734 -255.8385 -270.9991 -1.7070 4.6316 5.9499

Report data Creative Commons License
This HTML file Creative Commons License