GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-03-c1/3g-ptbu2cy-03-c1-opt 3g-ptbu2cy-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4715
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H40BO4PPd
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: -1731.14512987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9603 3.9967 -3.7817 6.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6611 -212.9988 -212.0715 10.9945 -1.8225 1.3995

JOB |

Energies

Energy Value Units
SCF Done: -1731.14512987 Eh
Zero-point correction 0.592275 Eh
Thermal correction to Energy 0.628361 Eh
Thermal correction to Enthalpy 0.629305 Eh
Thermal correction to Gibbs Free Energy 0.529293 Eh
Sum of electronic and zero-point Energies -1730.552855 Eh
Sum of electronic and thermal Energies -1730.516769 Eh
Sum of electronic and thermal Enthalpies -1730.515825 Eh
Sum of electronic and thermal Free Energies -1730.615837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9603 3.9967 -3.7816 6.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6611 -212.9988 -212.0714 10.9946 -1.8225 1.3995

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