GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-21-t4/9a-cbujohnphos-21-t4-opt 9a-cbujohnphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3191
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H33O2PPd
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: -1780.00587960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7482 -0.4631 -1.1759 2.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4722 -207.7804 -225.0199 -0.6575 6.0584 -3.9893

JOB |

Energies

Energy Value Units
SCF Done: -1780.00587960 Eh
Zero-point correction 0.538314 Eh
Thermal correction to Energy 0.572776 Eh
Thermal correction to Enthalpy 0.573720 Eh
Thermal correction to Gibbs Free Energy 0.470519 Eh
Sum of electronic and zero-point Energies -1779.467566 Eh
Sum of electronic and thermal Energies -1779.433104 Eh
Sum of electronic and thermal Enthalpies -1779.432160 Eh
Sum of electronic and thermal Free Energies -1779.535361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7482 -0.4631 -1.1759 2.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4722 -207.7804 -225.0199 -0.6577 6.0584 -3.9893

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