GENERAL INFO

Title: /3c-pipr3/3c-pipr3-11-c4/3c-pipr3-11-c4-opt 3c-pipr3-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5011
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: -1360.45533102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0911 -4.8578 1.4426 5.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3036 -165.9291 -155.8388 1.2624 0.3976 7.0330

JOB |

Energies

Energy Value Units
SCF Done: -1360.45533102 Eh
Zero-point correction 0.449658 Eh
Thermal correction to Energy 0.477957 Eh
Thermal correction to Enthalpy 0.478901 Eh
Thermal correction to Gibbs Free Energy 0.394071 Eh
Sum of electronic and zero-point Energies -1360.005673 Eh
Sum of electronic and thermal Energies -1359.977374 Eh
Sum of electronic and thermal Enthalpies -1359.976430 Eh
Sum of electronic and thermal Free Energies -1360.061260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0911 -4.8579 1.4426 5.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3035 -165.9291 -155.8388 1.2623 0.3976 7.0330

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