GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496610
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: -860.027577782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4534 1.1755 0.5570 1.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8117 -70.5458 -65.9011 2.9252 0.6412 1.8120

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Energies

Energy Value Units
SCF Done: -860.027577782 Eh
Zero-point correction 0.189919 Eh
Thermal correction to Energy 0.210100 Eh
Thermal correction to Enthalpy 0.211045 Eh
Thermal correction to Gibbs Free Energy 0.141025 Eh
Sum of electronic and zero-point Energies -859.837659 Eh
Sum of electronic and thermal Energies -859.817477 Eh
Sum of electronic and thermal Enthalpies -859.816533 Eh
Sum of electronic and thermal Free Energies -859.886553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4534 1.1755 0.5570 1.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8117 -70.5458 -65.9011 2.9252 0.6412 1.8120

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Energies

Energy Value Units
SCF Done: -860.027577782 Eh

Energy Value Units
HF -860.0275778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4534 1.1755 0.5570 1.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8117 -70.5458 -65.9011 2.9252 0.6412 1.8120

JOB |

Energies

Energy Value Units
SCF Done: -860.027577782 Eh

Energy Value Units
HF -860.0275778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4534 1.1755 0.5570 1.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8117 -70.5458 -65.9011 2.9252 0.6412 1.8120

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.072334357 Eh

Energy Value Units
HF -860.0723344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3045 1.4620 0.5160 2.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0424 -69.5962 -65.3619 2.6014 0.6737 1.6822

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