GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496452
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: -860.073203197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2471 -4.5482 -2.8316 5.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0427 -78.8486 -66.6051 3.2736 3.3069 -11.8978

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Energies

Energy Value Units
SCF Done: -860.073203197 Eh
Zero-point correction 0.185323 Eh
Thermal correction to Energy 0.206196 Eh
Thermal correction to Enthalpy 0.207141 Eh
Thermal correction to Gibbs Free Energy 0.134711 Eh
Sum of electronic and zero-point Energies -859.887881 Eh
Sum of electronic and thermal Energies -859.867007 Eh
Sum of electronic and thermal Enthalpies -859.866063 Eh
Sum of electronic and thermal Free Energies -859.938492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2471 -4.5482 -2.8316 5.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0427 -78.8486 -66.6051 3.2736 3.3069 -11.8978

JOB |

Energies

Energy Value Units
SCF Done: -860.073203197 Eh

Energy Value Units
HF -860.0732032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2471 -4.5482 -2.8316 5.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0427 -78.8486 -66.6051 3.2736 3.3069 -11.8978

JOB |

Energies

Energy Value Units
SCF Done: -860.073203197 Eh

Energy Value Units
HF -860.0732032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2471 -4.5482 -2.8316 5.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0427 -78.8486 -66.6051 3.2736 3.3069 -11.8978

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.113950936 Eh

Energy Value Units
HF -860.1139509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2099 -4.7778 -2.8882 6.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1369 -77.9265 -65.9483 3.4422 3.2856 -11.5265

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