GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-05-c2 9a-cbujohnphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/679
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H34BO4PPd
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: -1955.78388549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1187 4.6188 0.1967 5.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2496 -232.9266 -230.9480 0.9003 2.2288 0.3750

JOB |

Energies

Energy Value Units
SCF Done: -1955.78388549 Eh
Zero-point correction 0.564249 Eh
Thermal correction to Energy 0.601089 Eh
Thermal correction to Enthalpy 0.602033 Eh
Thermal correction to Gibbs Free Energy 0.494196 Eh
Sum of electronic and zero-point Energies -1955.219636 Eh
Sum of electronic and thermal Energies -1955.182797 Eh
Sum of electronic and thermal Enthalpies -1955.181853 Eh
Sum of electronic and thermal Free Energies -1955.289689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1187 4.6188 0.1967 5.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2498 -232.9267 -230.9481 0.9004 2.2289 0.3750

Report data Creative Commons License
This HTML file Creative Commons License