GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496592
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

JOB |

Energies

Energy Value Units
SCF Done: -860.028697908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3685 0.2909 1.0161 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8312 -72.3411 -75.7695 -5.1303 3.8377 1.8666

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Energies

Energy Value Units
SCF Done: -860.028697908 Eh
Zero-point correction 0.190354 Eh
Thermal correction to Energy 0.210260 Eh
Thermal correction to Enthalpy 0.211204 Eh
Thermal correction to Gibbs Free Energy 0.142133 Eh
Sum of electronic and zero-point Energies -859.838344 Eh
Sum of electronic and thermal Energies -859.818438 Eh
Sum of electronic and thermal Enthalpies -859.817494 Eh
Sum of electronic and thermal Free Energies -859.886565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3685 0.2909 1.0161 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8312 -72.3411 -75.7695 -5.1303 3.8377 1.8666

JOB |

Energies

Energy Value Units
SCF Done: -860.028697908 Eh

Energy Value Units
HF -860.0286979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3685 0.2909 1.0161 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8312 -72.3411 -75.7695 -5.1303 3.8377 1.8666

JOB |

Energies

Energy Value Units
SCF Done: -860.028697908 Eh

Energy Value Units
HF -860.0286979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3685 0.2909 1.0161 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8312 -72.3411 -75.7695 -5.1303 3.8377 1.8666

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.073521716 Eh

Energy Value Units
HF -860.0735217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4412 0.0661 0.8977 1.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2002 -71.1286 -74.7323 -5.0686 3.5341 1.8167

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