GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn03-c1/3h-ptbu3-6cn03-c1-opt 3h_ptbu3_6cn03_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5673
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H37BNO4PPd
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: -1745.92286593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8346 5.2695 1.4011 6.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9446 -217.4808 -228.4456 7.8373 21.2629 -22.8815

JOB |

Energies

Energy Value Units
SCF Done: -1745.92286593 Eh
Zero-point correction 0.553631 Eh
Thermal correction to Energy 0.590963 Eh
Thermal correction to Enthalpy 0.591908 Eh
Thermal correction to Gibbs Free Energy 0.488861 Eh
Sum of electronic and zero-point Energies -1745.369235 Eh
Sum of electronic and thermal Energies -1745.331902 Eh
Sum of electronic and thermal Enthalpies -1745.330958 Eh
Sum of electronic and thermal Free Energies -1745.434004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8346 5.2695 1.4011 6.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9446 -217.4809 -228.4457 7.8374 21.2630 -22.8816

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