GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-22-c5 2j-ptbu3-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2557
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H40BO5PPd
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: -1730.19474781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9923 4.8365 -2.6695 5.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0541 -206.1606 -197.6382 0.8731 -3.7774 5.3100

JOB |

Energies

Energy Value Units
SCF Done: -1730.19493488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7224 4.6127 -2.6845 5.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6223 -204.7916 -196.0227 0.7855 -4.2768 4.5144

JOB |

Energies

Energy Value Units
SCF Done: -1730.19493488 Eh
Zero-point correction 0.580344 Eh
Thermal correction to Energy 0.619218 Eh
Thermal correction to Enthalpy 0.620162 Eh
Thermal correction to Gibbs Free Energy 0.512460 Eh
Sum of electronic and zero-point Energies -1729.614591 Eh
Sum of electronic and thermal Energies -1729.575717 Eh
Sum of electronic and thermal Enthalpies -1729.574773 Eh
Sum of electronic and thermal Free Energies -1729.682475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7224 4.6127 -2.6845 5.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6221 -204.7916 -196.0226 0.7856 -4.2769 4.5144

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