GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF99
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496510
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: -860.074165981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9171 -1.1593 -4.7104 4.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2228 -80.9066 -67.8275 7.4793 5.1845 3.8219

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Energies

Energy Value Units
SCF Done: -860.074165981 Eh
Zero-point correction 0.185624 Eh
Thermal correction to Energy 0.206289 Eh
Thermal correction to Enthalpy 0.207233 Eh
Thermal correction to Gibbs Free Energy 0.136144 Eh
Sum of electronic and zero-point Energies -859.888542 Eh
Sum of electronic and thermal Energies -859.867877 Eh
Sum of electronic and thermal Enthalpies -859.866933 Eh
Sum of electronic and thermal Free Energies -859.938022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9171 -1.1593 -4.7104 4.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2229 -80.9066 -67.8275 7.4793 5.1845 3.8219

JOB |

Energies

Energy Value Units
SCF Done: -860.074165981 Eh

Energy Value Units
HF -860.074166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9171 -1.1593 -4.7104 4.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2228 -80.9066 -67.8275 7.4793 5.1845 3.8219

JOB |

Energies

Energy Value Units
SCF Done: -860.074165981 Eh

Energy Value Units
HF -860.074166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9171 -1.1593 -4.7104 4.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2228 -80.9066 -67.8275 7.4793 5.1845 3.8219

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.114905895 Eh

Energy Value Units
HF -860.1149059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0127 -1.5777 -4.6388 5.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5233 -79.9476 -67.1232 7.1288 4.9882 3.6766

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