GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne01-ecrxt/3t-tbujohnphos-6cne01-ecrxt-opt 3t_tbujohnphos_6cne01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5337
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
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: -2284.43459031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1718 5.0583 -0.1563 11.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.2862 -324.7700 -290.7697 -33.4313 7.7144 20.9464

JOB |

Energies

Energy Value Units
SCF Done: -2284.43459031 Eh
Zero-point correction 0.745592 Eh
Thermal correction to Energy 0.793506 Eh
Thermal correction to Enthalpy 0.794450 Eh
Thermal correction to Gibbs Free Energy 0.667066 Eh
Sum of electronic and zero-point Energies -2283.688998 Eh
Sum of electronic and thermal Energies -2283.641085 Eh
Sum of electronic and thermal Enthalpies -2283.640140 Eh
Sum of electronic and thermal Free Energies -2283.767524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1718 5.0582 -0.1564 11.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.2862 -324.7701 -290.7698 -33.4313 7.7145 20.9465

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