GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496426
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: -860.074416188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2447 0.1266 5.0987 9.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1828 -75.3321 -68.4092 -9.9979 4.5751 -2.1150

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Energies

Energy Value Units
SCF Done: -860.074416188 Eh
Zero-point correction 0.185401 Eh
Thermal correction to Energy 0.206007 Eh
Thermal correction to Enthalpy 0.206951 Eh
Thermal correction to Gibbs Free Energy 0.135781 Eh
Sum of electronic and zero-point Energies -859.889015 Eh
Sum of electronic and thermal Energies -859.868409 Eh
Sum of electronic and thermal Enthalpies -859.867465 Eh
Sum of electronic and thermal Free Energies -859.938635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2447 0.1266 5.0987 9.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1828 -75.3321 -68.4092 -9.9979 4.5751 -2.1150

JOB |

Energies

Energy Value Units
SCF Done: -860.074416188 Eh

Energy Value Units
HF -860.0744162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2447 0.1266 5.0987 9.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1828 -75.3321 -68.4092 -9.9979 4.5751 -2.1150

JOB |

Energies

Energy Value Units
SCF Done: -860.074416188 Eh

Energy Value Units
HF -860.0744162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2447 0.1266 5.0987 9.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1828 -75.3321 -68.4092 -9.9979 4.5751 -2.1150

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.114945264 Eh

Energy Value Units
HF -860.1149453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2901 -0.0402 5.0356 9.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9520 -74.1251 -67.5575 -9.8076 4.5395 -2.0795

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