GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496480
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: -860.072120272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1015 0.0516 2.0559 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0598 -80.7664 -65.4511 6.6891 -1.6428 -1.4145

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Energies

Energy Value Units
SCF Done: -860.072120272 Eh
Zero-point correction 0.184656 Eh
Thermal correction to Energy 0.205145 Eh
Thermal correction to Enthalpy 0.206089 Eh
Thermal correction to Gibbs Free Energy 0.135737 Eh
Sum of electronic and zero-point Energies -859.887464 Eh
Sum of electronic and thermal Energies -859.866976 Eh
Sum of electronic and thermal Enthalpies -859.866032 Eh
Sum of electronic and thermal Free Energies -859.936383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1015 0.0516 2.0559 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0598 -80.7664 -65.4511 6.6891 -1.6428 -1.4145

JOB |

Energies

Energy Value Units
SCF Done: -860.072120272 Eh

Energy Value Units
HF -860.0721203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1015 0.0516 2.0559 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0598 -80.7664 -65.4511 6.6891 -1.6428 -1.4145

JOB |

Energies

Energy Value Units
SCF Done: -860.072120272 Eh

Energy Value Units
HF -860.0721203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1015 0.0516 2.0559 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0598 -80.7664 -65.4511 6.6891 -1.6428 -1.4145

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.113099805 Eh

Energy Value Units
HF -860.1130998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3511 0.3815 2.0495 3.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9645 -79.6065 -64.7147 6.6776 -1.6333 -1.3271

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