GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-41-p1-boh3/3t-tbujohnphos-41-p1-boh3-opt 3t-tbujohnphos-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3805
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H65BO4P2Pd
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: -3076.15971965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7797 -3.8401 -6.7006 8.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.3234 -359.3853 -399.3264 9.5832 1.5996 -9.4602

JOB |

Energies

Energy Value Units
SCF Done: -3076.15971965 Eh
Zero-point correction 1.012593 Eh
Thermal correction to Energy 1.076500 Eh
Thermal correction to Enthalpy 1.077444 Eh
Thermal correction to Gibbs Free Energy 0.916255 Eh
Sum of electronic and zero-point Energies -3075.147126 Eh
Sum of electronic and thermal Energies -3075.083219 Eh
Sum of electronic and thermal Enthalpies -3075.082275 Eh
Sum of electronic and thermal Free Energies -3075.243465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7797 -3.8401 -6.7006 8.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.3237 -359.3856 -399.3267 9.5833 1.5997 -9.4603

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