GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn08-c3-boh3/3t-tbujohnphos-6cn08-c3-boh3-opt 3t_tbujohnphos_6cn08_c3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5365
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39BNO5PPd
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: -2126.59966850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9003 2.7918 0.8677 9.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.8035 -248.5967 -247.7374 -13.6906 -11.9877 -9.3518

JOB |

Energies

Energy Value Units
SCF Done: -2126.59966850 Eh
Zero-point correction 0.628532 Eh
Thermal correction to Energy 0.671693 Eh
Thermal correction to Enthalpy 0.672637 Eh
Thermal correction to Gibbs Free Energy 0.555669 Eh
Sum of electronic and zero-point Energies -2125.971137 Eh
Sum of electronic and thermal Energies -2125.927976 Eh
Sum of electronic and thermal Enthalpies -2125.927032 Eh
Sum of electronic and thermal Free Energies -2126.043999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9003 2.7918 0.8677 9.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.8035 -248.5967 -247.7374 -13.6905 -11.9877 -9.3518

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