GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn01-rxt/3t-tbujohnphos-6cn01-rxt-opt 3t_tbujohnphos_6cn01_rxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5379
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H37BNO4PPd
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: -2050.25904188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2680 0.2933 0.3253 9.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.6831 -239.9714 -247.6027 -18.9855 22.6426 -1.0665

JOB |

Energies

Energy Value Units
SCF Done: -2050.25904188 Eh
Zero-point correction 0.602626 Eh
Thermal correction to Energy 0.643763 Eh
Thermal correction to Enthalpy 0.644707 Eh
Thermal correction to Gibbs Free Energy 0.531046 Eh
Sum of electronic and zero-point Energies -2049.656416 Eh
Sum of electronic and thermal Energies -2049.615279 Eh
Sum of electronic and thermal Enthalpies -2049.614335 Eh
Sum of electronic and thermal Free Energies -2049.727996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2680 0.2933 0.3254 9.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.6834 -239.9710 -247.6027 -18.9857 22.6427 -1.0666

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