GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-15-t2/9a-cbujohnphos-15-t2-opt 9a-cbujohnphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3203
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: -1955.75191022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0946 -2.2087 0.9501 4.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1342 -224.1288 -236.9203 -3.4123 -3.8177 3.2579

JOB |

Energies

Energy Value Units
SCF Done: -1955.75191022 Eh
Zero-point correction 0.563254 Eh
Thermal correction to Energy 0.600743 Eh
Thermal correction to Enthalpy 0.601687 Eh
Thermal correction to Gibbs Free Energy 0.491229 Eh
Sum of electronic and zero-point Energies -1955.188656 Eh
Sum of electronic and thermal Energies -1955.151167 Eh
Sum of electronic and thermal Enthalpies -1955.150223 Eh
Sum of electronic and thermal Free Energies -1955.260681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0946 -2.2087 0.9501 4.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1343 -224.1289 -236.9203 -3.4122 -3.8176 3.2579

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