GENERAL INFO

Title: /base-reactants/base-reactants-bpinoh2 base-reactants-bpinoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/218
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C6H14BO4
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: -561.948316544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1884 0.1261 -2.8392 5.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7172 -78.3159 -78.1182 2.6498 -4.0493 0.6928

JOB |

Energies

Energy Value Units
SCF Done: -561.948316544 Eh
Zero-point correction 0.201179 Eh
Thermal correction to Energy 0.213980 Eh
Thermal correction to Enthalpy 0.214924 Eh
Thermal correction to Gibbs Free Energy 0.164407 Eh
Sum of electronic and zero-point Energies -561.747138 Eh
Sum of electronic and thermal Energies -561.734337 Eh
Sum of electronic and thermal Enthalpies -561.733393 Eh
Sum of electronic and thermal Free Energies -561.783909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1884 0.1261 -2.8392 5.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7172 -78.3159 -78.1182 2.6498 -4.0493 0.6928

Report data Creative Commons License
This HTML file Creative Commons License