GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496320
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: -860.072416630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 5.2174 -3.8157 6.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1210 -76.7670 -68.7585 -2.6829 3.4199 11.3403

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Energies

Energy Value Units
SCF Done: -860.072416630 Eh
Zero-point correction 0.184841 Eh
Thermal correction to Energy 0.205809 Eh
Thermal correction to Enthalpy 0.206753 Eh
Thermal correction to Gibbs Free Energy 0.133767 Eh
Sum of electronic and zero-point Energies -859.887575 Eh
Sum of electronic and thermal Energies -859.866608 Eh
Sum of electronic and thermal Enthalpies -859.865664 Eh
Sum of electronic and thermal Free Energies -859.938650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 5.2174 -3.8157 6.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1210 -76.7671 -68.7585 -2.6829 3.4199 11.3403

JOB |

Energies

Energy Value Units
SCF Done: -860.072416630 Eh

Energy Value Units
HF -860.0724166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 5.2174 -3.8157 6.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1210 -76.7671 -68.7585 -2.6829 3.4199 11.3403

JOB |

Energies

Energy Value Units
SCF Done: -860.072416630 Eh

Energy Value Units
HF -860.0724166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 5.2174 -3.8157 6.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1210 -76.7671 -68.7585 -2.6829 3.4199 11.3403

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.113033347 Eh

Energy Value Units
HF -860.1130333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2609 5.4397 -3.7997 6.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3219 -75.7579 -68.1484 -2.7250 3.4028 11.0160

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