GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF74
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496484
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: -860.074138609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3555 -3.5212 3.3420 8.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2785 -63.7655 -55.0200 -8.9560 -6.1466 12.3321

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Energies

Energy Value Units
SCF Done: -860.074138609 Eh
Zero-point correction 0.185386 Eh
Thermal correction to Energy 0.205954 Eh
Thermal correction to Enthalpy 0.206898 Eh
Thermal correction to Gibbs Free Energy 0.136123 Eh
Sum of electronic and zero-point Energies -859.888752 Eh
Sum of electronic and thermal Energies -859.868185 Eh
Sum of electronic and thermal Enthalpies -859.867241 Eh
Sum of electronic and thermal Free Energies -859.938015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3555 -3.5213 3.3420 8.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2785 -63.7655 -55.0200 -8.9560 -6.1466 12.3321

JOB |

Energies

Energy Value Units
SCF Done: -860.074138609 Eh

Energy Value Units
HF -860.0741386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3555 -3.5212 3.3420 8.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2785 -63.7655 -55.0200 -8.9560 -6.1466 12.3321

JOB |

Energies

Energy Value Units
SCF Done: -860.074138609 Eh

Energy Value Units
HF -860.0741386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3555 -3.5212 3.3420 8.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2785 -63.7655 -55.0200 -8.9560 -6.1466 12.3321

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.114851904 Eh

Energy Value Units
HF -860.1148519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5307 -3.3358 3.1092 8.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6645 -63.1964 -54.6648 -8.6985 -6.0277 11.7419

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