GENERAL INFO

Title: /3c-pipr3/3c-pipr3-13-t1/3c-pipr3-13-t1-opt 3c-pipr3-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5007
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: -1536.18891642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1268 2.7628 0.5524 4.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6668 -187.7274 -171.9718 -3.8443 -1.1404 -1.0540

JOB |

Energies

Energy Value Units
SCF Done: -1536.18891642 Eh
Zero-point correction 0.472396 Eh
Thermal correction to Energy 0.504808 Eh
Thermal correction to Enthalpy 0.505752 Eh
Thermal correction to Gibbs Free Energy 0.409991 Eh
Sum of electronic and zero-point Energies -1535.716521 Eh
Sum of electronic and thermal Energies -1535.684108 Eh
Sum of electronic and thermal Enthalpies -1535.683164 Eh
Sum of electronic and thermal Free Energies -1535.778926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1268 2.7628 0.5524 4.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6668 -187.7275 -171.9718 -3.8443 -1.1403 -1.0540

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