GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn15-t2/3h-ptbu3-6cn15-t2-opt 3h_ptbu3_6cn15_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5649
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: -1745.95207165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6517 3.7859 -0.5555 10.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.7144 -202.8320 -204.1630 -4.1637 1.0709 3.9823

JOB |

Energies

Energy Value Units
SCF Done: -1745.95207165 Eh
Zero-point correction 0.554568 Eh
Thermal correction to Energy 0.592057 Eh
Thermal correction to Enthalpy 0.593001 Eh
Thermal correction to Gibbs Free Energy 0.487042 Eh
Sum of electronic and zero-point Energies -1745.397504 Eh
Sum of electronic and thermal Energies -1745.360015 Eh
Sum of electronic and thermal Enthalpies -1745.359071 Eh
Sum of electronic and thermal Free Energies -1745.465030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6517 3.7859 -0.5555 10.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.7145 -202.8319 -204.1630 -4.1635 1.0710 3.9824

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