GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496328
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: -860.072998792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9381 2.9088 -2.2656 4.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0964 -67.0748 -64.7691 3.0281 -5.3034 -5.5981

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Energies

Energy Value Units
SCF Done: -860.072998792 Eh
Zero-point correction 0.184032 Eh
Thermal correction to Energy 0.205530 Eh
Thermal correction to Enthalpy 0.206474 Eh
Thermal correction to Gibbs Free Energy 0.132536 Eh
Sum of electronic and zero-point Energies -859.888967 Eh
Sum of electronic and thermal Energies -859.867469 Eh
Sum of electronic and thermal Enthalpies -859.866525 Eh
Sum of electronic and thermal Free Energies -859.940463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9381 2.9088 -2.2656 4.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0964 -67.0748 -64.7691 3.0281 -5.3034 -5.5981

JOB |

Energies

Energy Value Units
SCF Done: -860.072998792 Eh

Energy Value Units
HF -860.0729988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9381 2.9088 -2.2656 4.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0964 -67.0748 -64.7691 3.0281 -5.3034 -5.5981

JOB |

Energies

Energy Value Units
SCF Done: -860.072998792 Eh

Energy Value Units
HF -860.0729988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9381 2.9088 -2.2656 4.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0964 -67.0748 -64.7691 3.0281 -5.3034 -5.5981

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.113800706 Eh

Energy Value Units
HF -860.1138007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9451 3.1748 -2.0377 4.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8465 -66.3305 -64.3208 2.9252 -5.1334 -5.3241

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