GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-13-t1 9a-cbujohnphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/663
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: -1955.74049760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9548 -2.2725 1.1794 3.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4269 -236.5903 -231.9930 3.3523 -1.5026 7.5452

JOB |

Energies

Energy Value Units
SCF Done: -1955.74049760 Eh
Zero-point correction 0.563112 Eh
Thermal correction to Energy 0.600151 Eh
Thermal correction to Enthalpy 0.601095 Eh
Thermal correction to Gibbs Free Energy 0.494465 Eh
Sum of electronic and zero-point Energies -1955.177386 Eh
Sum of electronic and thermal Energies -1955.140347 Eh
Sum of electronic and thermal Enthalpies -1955.139402 Eh
Sum of electronic and thermal Free Energies -1955.246033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9549 -2.2724 1.1794 3.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4268 -236.5903 -231.9929 3.3521 -1.5027 7.5452

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