GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498144
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -783.591113783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6506 -1.4598 -1.7726 7.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8225 -60.9585 -54.7062 -12.3154 -3.2003 -6.4752

JOB |

Energies

Energy Value Units
SCF Done: -783.591113783 Eh
Zero-point correction 0.159752 Eh
Thermal correction to Energy 0.178443 Eh
Thermal correction to Enthalpy 0.179387 Eh
Thermal correction to Gibbs Free Energy 0.112714 Eh
Sum of electronic and zero-point Energies -783.431362 Eh
Sum of electronic and thermal Energies -783.412671 Eh
Sum of electronic and thermal Enthalpies -783.411727 Eh
Sum of electronic and thermal Free Energies -783.478400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6506 -1.4598 -1.7726 7.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8225 -60.9585 -54.7062 -12.3154 -3.2003 -6.4752

JOB |

Energies

Energy Value Units
SCF Done: -783.591113783 Eh

Energy Value Units
HF -783.5911138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6506 -1.4598 -1.7726 7.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8225 -60.9585 -54.7062 -12.3154 -3.2003 -6.4752

JOB |

Energies

Energy Value Units
SCF Done: -783.591113783 Eh

Energy Value Units
HF -783.5911138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6506 -1.4598 -1.7726 7.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8225 -60.9585 -54.7062 -12.3154 -3.2003 -6.4752

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -783.629807534 Eh

Energy Value Units
HF -783.6298075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6783 -1.2942 -1.5111 6.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1788 -60.0955 -54.3572 -12.0010 -3.1577 -6.1811

Report data Creative Commons License
This HTML file Creative Commons License