GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496394
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: -860.072198229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4169 -2.6326 2.9768 6.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4476 -85.6482 -71.4201 -2.2528 -9.1196 -0.6389

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Energies

Energy Value Units
SCF Done: -860.072198229 Eh
Zero-point correction 0.185727 Eh
Thermal correction to Energy 0.206540 Eh
Thermal correction to Enthalpy 0.207484 Eh
Thermal correction to Gibbs Free Energy 0.136434 Eh
Sum of electronic and zero-point Energies -859.886471 Eh
Sum of electronic and thermal Energies -859.865658 Eh
Sum of electronic and thermal Enthalpies -859.864714 Eh
Sum of electronic and thermal Free Energies -859.935764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4169 -2.6326 2.9768 6.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4476 -85.6482 -71.4201 -2.2528 -9.1196 -0.6389

JOB |

Energies

Energy Value Units
SCF Done: -860.072198229 Eh

Energy Value Units
HF -860.0721982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4169 -2.6326 2.9768 6.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4476 -85.6482 -71.4201 -2.2528 -9.1196 -0.6390

JOB |

Energies

Energy Value Units
SCF Done: -860.072198229 Eh

Energy Value Units
HF -860.0721982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4169 -2.6326 2.9768 6.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4476 -85.6482 -71.4201 -2.2528 -9.1196 -0.6390

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.113115253 Eh

Energy Value Units
HF -860.1131153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5721 -2.3008 2.9027 6.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0163 -84.4204 -70.6583 -2.3956 -8.6517 -0.6414

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