GENERAL INFO

Title: /3o-davephos/3o-davephos-01-rxt/3o-davephos-01-rxt-opt 3o-davephos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4153
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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: -2246.46061803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3824 3.2570 0.0714 5.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0699 -275.2483 -275.9557 -1.4550 -1.7727 -1.5178

JOB |

Energies

Energy Value Units
SCF Done: -2246.46061803 Eh
Zero-point correction 0.749956 Eh
Thermal correction to Energy 0.794262 Eh
Thermal correction to Enthalpy 0.795206 Eh
Thermal correction to Gibbs Free Energy 0.673982 Eh
Sum of electronic and zero-point Energies -2245.710662 Eh
Sum of electronic and thermal Energies -2245.666356 Eh
Sum of electronic and thermal Enthalpies -2245.665412 Eh
Sum of electronic and thermal Free Energies -2245.786636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3824 3.2570 0.0714 5.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0699 -275.2483 -275.9557 -1.4551 -1.7727 -1.5178

Report data Creative Commons License
This HTML file Creative Commons License