GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496312
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

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Energies

Energy Value Units
SCF Done: -860.074946930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6606 1.6580 2.5560 7.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2609 -76.6554 -55.6379 9.3267 1.4671 10.8250

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Energies

Energy Value Units
SCF Done: -860.074946930 Eh
Zero-point correction 0.185005 Eh
Thermal correction to Energy 0.205877 Eh
Thermal correction to Enthalpy 0.206822 Eh
Thermal correction to Gibbs Free Energy 0.134206 Eh
Sum of electronic and zero-point Energies -859.889942 Eh
Sum of electronic and thermal Energies -859.869069 Eh
Sum of electronic and thermal Enthalpies -859.868125 Eh
Sum of electronic and thermal Free Energies -859.940741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6606 1.6580 2.5560 7.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2609 -76.6554 -55.6379 9.3267 1.4671 10.8250

JOB |

Energies

Energy Value Units
SCF Done: -860.074946930 Eh

Energy Value Units
HF -860.0749469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6606 1.6580 2.5560 7.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2609 -76.6554 -55.6379 9.3267 1.4671 10.8250

JOB |

Energies

Energy Value Units
SCF Done: -860.074946930 Eh

Energy Value Units
HF -860.0749469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6606 1.6580 2.5560 7.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2609 -76.6554 -55.6379 9.3267 1.4671 10.8250

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115449246 Eh

Energy Value Units
HF -860.1154492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7969 1.7867 2.3060 7.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2720 -75.6654 -55.2479 9.2094 1.4271 10.5005

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