GENERAL INFO

Title: /base-catalysis/base-catalysis-01-naphboh3-h2o base-catalysis-01-naphboh3-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/240
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C10H12BO4
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -712.902315447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1677 1.7786 0.1213 7.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9136 -105.2040 -89.8041 11.8435 0.5199 -0.5880

JOB |

Energies

Energy Value Units
SCF Done: -712.902315447 Eh
Zero-point correction 0.204698 Eh
Thermal correction to Energy 0.219719 Eh
Thermal correction to Enthalpy 0.220663 Eh
Thermal correction to Gibbs Free Energy 0.163344 Eh
Sum of electronic and zero-point Energies -712.697617 Eh
Sum of electronic and thermal Energies -712.682597 Eh
Sum of electronic and thermal Enthalpies -712.681653 Eh
Sum of electronic and thermal Free Energies -712.738972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1677 1.7787 0.1213 7.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9136 -105.2040 -89.8041 11.8435 0.5199 -0.5880

Report data Creative Commons License
This HTML file Creative Commons License