GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome15-t2/3e-pcy3-6ome15-t2-opt 3e_pcy3_6ome15_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5723
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H46BO5PPd
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: -2000.04413195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0603 0.5444 -2.2821 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4913 -242.4686 -244.0792 7.8885 1.3657 -2.1239

JOB |

Energies

Energy Value Units
SCF Done: -2000.04413195 Eh
Zero-point correction 0.697820 Eh
Thermal correction to Energy 0.738493 Eh
Thermal correction to Enthalpy 0.739437 Eh
Thermal correction to Gibbs Free Energy 0.621405 Eh
Sum of electronic and zero-point Energies -1999.346312 Eh
Sum of electronic and thermal Energies -1999.305639 Eh
Sum of electronic and thermal Enthalpies -1999.304695 Eh
Sum of electronic and thermal Free Energies -1999.422727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0603 0.5444 -2.2821 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4915 -242.4687 -244.0793 7.8887 1.3658 -2.1240

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