GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-58-c2alt/3t-tbujohnphos-58-c2alt-opt 3t-tbujohnphos-58-c2alt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3771
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H38BO4PPd
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: -1958.21387436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4910 -4.0696 2.9033 6.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5558 -248.9395 -228.4245 -1.2069 3.0335 8.8926

JOB |

Energies

Energy Value Units
SCF Done: -1958.21387436 Eh
Zero-point correction 0.604719 Eh
Thermal correction to Energy 0.643983 Eh
Thermal correction to Enthalpy 0.644927 Eh
Thermal correction to Gibbs Free Energy 0.536360 Eh
Sum of electronic and zero-point Energies -1957.609155 Eh
Sum of electronic and thermal Energies -1957.569892 Eh
Sum of electronic and thermal Enthalpies -1957.568948 Eh
Sum of electronic and thermal Free Energies -1957.677514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4910 -4.0695 2.9033 6.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5558 -248.9395 -228.4245 -1.2068 3.0335 8.8926

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