GENERAL INFO

Title: /9g-pet3/9g-pet3-15-t2 9g-pet3-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/331
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H26BO4PPd
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: -1418.50013546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3146 2.7572 -1.3345 4.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2153 -159.7443 -152.5364 1.0249 0.0435 -4.2666

JOB |

Energies

Energy Value Units
SCF Done: -1418.50013546 Eh
Zero-point correction 0.390416 Eh
Thermal correction to Energy 0.419113 Eh
Thermal correction to Enthalpy 0.420057 Eh
Thermal correction to Gibbs Free Energy 0.329247 Eh
Sum of electronic and zero-point Energies -1418.109720 Eh
Sum of electronic and thermal Energies -1418.081022 Eh
Sum of electronic and thermal Enthalpies -1418.080078 Eh
Sum of electronic and thermal Free Energies -1418.170888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3146 2.7572 -1.3345 4.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2154 -159.7443 -152.5364 1.0249 0.0435 -4.2666

Report data Creative Commons License
This HTML file Creative Commons License