GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-21-t4 3q-adjohnphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2172
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H49O2PPd
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: -2246.11745920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4945 0.2071 0.3356 1.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.1091 -297.1950 -284.5845 -7.3641 -1.0517 -9.7218

JOB |

Energies

Energy Value Units
SCF Done: -2246.11745920 Eh
Zero-point correction 0.796220 Eh
Thermal correction to Energy 0.837138 Eh
Thermal correction to Enthalpy 0.838082 Eh
Thermal correction to Gibbs Free Energy 0.725052 Eh
Sum of electronic and zero-point Energies -2245.321239 Eh
Sum of electronic and thermal Energies -2245.280321 Eh
Sum of electronic and thermal Enthalpies -2245.279377 Eh
Sum of electronic and thermal Free Energies -2245.392407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4944 0.2071 0.3356 1.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.1090 -297.1950 -284.5844 -7.3640 -1.0517 -9.7218

Report data Creative Commons License
This HTML file Creative Commons License