GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn21-t4/3h-ptbu3-6cn21-t4-opt 3h_ptbu3_6cn21_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5637
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H36NO2PPd
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: -1570.20588393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0509 1.4334 0.4463 6.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0921 -197.0403 -196.9022 -14.4020 -19.6073 -17.0812

JOB |

Energies

Energy Value Units
SCF Done: -1570.20588393 Eh
Zero-point correction 0.529668 Eh
Thermal correction to Energy 0.563826 Eh
Thermal correction to Enthalpy 0.564770 Eh
Thermal correction to Gibbs Free Energy 0.466644 Eh
Sum of electronic and zero-point Energies -1569.676216 Eh
Sum of electronic and thermal Energies -1569.642058 Eh
Sum of electronic and thermal Enthalpies -1569.641114 Eh
Sum of electronic and thermal Free Energies -1569.739240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0509 1.4334 0.4463 6.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0920 -197.0403 -196.9023 -14.4019 -19.6073 -17.0811

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