GENERAL INFO

Title: /3c-pipr3/3c-pipr3-19-t3/3c-pipr3-19-t3-opt 3c-pipr3-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4995
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H31O2PPd
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: -1360.44579720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5974 0.5146 3.2591 4.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8098 -161.2243 -160.7372 1.2344 1.1362 0.4929

JOB |

Energies

Energy Value Units
SCF Done: -1360.44579720 Eh
Zero-point correction 0.448170 Eh
Thermal correction to Energy 0.477553 Eh
Thermal correction to Enthalpy 0.478498 Eh
Thermal correction to Gibbs Free Energy 0.388901 Eh
Sum of electronic and zero-point Energies -1359.997627 Eh
Sum of electronic and thermal Energies -1359.968244 Eh
Sum of electronic and thermal Enthalpies -1359.967300 Eh
Sum of electronic and thermal Free Energies -1360.056896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5975 0.5146 3.2591 4.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8103 -161.2243 -160.7372 1.2343 1.1362 0.4929

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