GENERAL INFO

Title: /3c-pipr3/3c-pipr3-03-c1/3c-pipr3-03-c1-opt 3c-pipr3-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5027
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H32BO4PPd
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: -1536.18028268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7634 6.2922 -0.9763 6.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6175 -183.7790 -169.8737 -0.8968 -2.6435 0.6633

JOB |

Energies

Energy Value Units
SCF Done: -1536.18690900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0623 5.0927 -1.5014 5.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0705 -181.0934 -174.8496 -5.1457 -2.4363 -3.4504

JOB |

Energies

Energy Value Units
SCF Done: -1536.18690900 Eh
Zero-point correction 0.473007 Eh
Thermal correction to Energy 0.504961 Eh
Thermal correction to Enthalpy 0.505905 Eh
Thermal correction to Gibbs Free Energy 0.413645 Eh
Sum of electronic and zero-point Energies -1535.713902 Eh
Sum of electronic and thermal Energies -1535.681948 Eh
Sum of electronic and thermal Enthalpies -1535.681004 Eh
Sum of electronic and thermal Free Energies -1535.773264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0623 5.0928 -1.5014 5.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0706 -181.0934 -174.8496 -5.1457 -2.4363 -3.4504

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