GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-08-c3-boh3 9a-cbujohnphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/673
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H36BO5PPd
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: -2032.09352549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5161 3.8983 -0.6457 3.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2125 -234.1993 -238.3776 -5.6223 -8.4766 -1.4741

JOB |

Energies

Energy Value Units
SCF Done: -2032.09352549 Eh
Zero-point correction 0.588591 Eh
Thermal correction to Energy 0.627589 Eh
Thermal correction to Enthalpy 0.628533 Eh
Thermal correction to Gibbs Free Energy 0.516449 Eh
Sum of electronic and zero-point Energies -2031.504935 Eh
Sum of electronic and thermal Energies -2031.465936 Eh
Sum of electronic and thermal Enthalpies -2031.464992 Eh
Sum of electronic and thermal Free Energies -2031.577077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5160 3.8982 -0.6458 3.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2128 -234.1995 -238.3777 -5.6224 -8.4768 -1.4741

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