GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-08-c3-boh3 9c-etjohnphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/568
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H32BO5PPd
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: -1877.61130822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8042 -4.5325 -1.5685 4.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7946 -212.3202 -212.9845 -6.9838 7.5777 0.8408

JOB |

Energies

Energy Value Units
SCF Done: -1877.61130822 Eh
Zero-point correction 0.519153 Eh
Thermal correction to Energy 0.555977 Eh
Thermal correction to Enthalpy 0.556921 Eh
Thermal correction to Gibbs Free Energy 0.448426 Eh
Sum of electronic and zero-point Energies -1877.092155 Eh
Sum of electronic and thermal Energies -1877.055332 Eh
Sum of electronic and thermal Enthalpies -1877.054387 Eh
Sum of electronic and thermal Free Energies -1877.162882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8041 -4.5324 -1.5685 4.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7947 -212.3200 -212.9845 -6.9837 7.5778 0.8409

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