GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496442
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: -860.075785204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3476 1.9213 0.8251 8.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3091 -57.7933 -76.4572 -5.0437 -1.6117 -3.2266

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Energies

Energy Value Units
SCF Done: -860.075785204 Eh
Zero-point correction 0.185165 Eh
Thermal correction to Energy 0.205773 Eh
Thermal correction to Enthalpy 0.206717 Eh
Thermal correction to Gibbs Free Energy 0.135654 Eh
Sum of electronic and zero-point Energies -859.890620 Eh
Sum of electronic and thermal Energies -859.870013 Eh
Sum of electronic and thermal Enthalpies -859.869068 Eh
Sum of electronic and thermal Free Energies -859.940132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3476 1.9213 0.8251 8.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3091 -57.7933 -76.4572 -5.0437 -1.6117 -3.2266

JOB |

Energies

Energy Value Units
SCF Done: -860.075785204 Eh

Energy Value Units
HF -860.0757852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3476 1.9213 0.8251 8.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3091 -57.7933 -76.4572 -5.0437 -1.6117 -3.2266

JOB |

Energies

Energy Value Units
SCF Done: -860.075785204 Eh

Energy Value Units
HF -860.0757852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3476 1.9213 0.8251 8.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3091 -57.7933 -76.4572 -5.0437 -1.6117 -3.2266

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.116381139 Eh

Energy Value Units
HF -860.1163811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4534 1.7779 0.9025 8.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7473 -57.0088 -75.4215 -4.7775 -1.6320 -3.0931

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