GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496414
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.075651765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8701 0.8113 2.1898 5.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6695 -53.2916 -68.7813 6.7552 -4.8366 -2.8674

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Energies

Energy Value Units
SCF Done: -860.075651765 Eh
Zero-point correction 0.185092 Eh
Thermal correction to Energy 0.205674 Eh
Thermal correction to Enthalpy 0.206619 Eh
Thermal correction to Gibbs Free Energy 0.135729 Eh
Sum of electronic and zero-point Energies -859.890560 Eh
Sum of electronic and thermal Energies -859.869977 Eh
Sum of electronic and thermal Enthalpies -859.869033 Eh
Sum of electronic and thermal Free Energies -859.939923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8701 0.8113 2.1898 5.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6695 -53.2916 -68.7813 6.7552 -4.8366 -2.8674

JOB |

Energies

Energy Value Units
SCF Done: -860.075651765 Eh

Energy Value Units
HF -860.0756518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8701 0.8113 2.1898 5.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6695 -53.2916 -68.7813 6.7552 -4.8366 -2.8674

JOB |

Energies

Energy Value Units
SCF Done: -860.075651765 Eh

Energy Value Units
HF -860.0756518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8701 0.8113 2.1898 5.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6695 -53.2916 -68.7813 6.7552 -4.8366 -2.8674

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.116247549 Eh

Energy Value Units
HF -860.1162475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1326 0.7341 2.2616 5.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4827 -52.8006 -68.0119 6.4083 -4.6395 -2.8506

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