GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496598
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: -860.031318518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1119 1.2117 0.8156 4.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9830 -68.1406 -71.8603 13.5933 -6.2046 3.4804

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Energies

Energy Value Units
SCF Done: -860.031318518 Eh
Zero-point correction 0.190774 Eh
Thermal correction to Energy 0.210582 Eh
Thermal correction to Enthalpy 0.211527 Eh
Thermal correction to Gibbs Free Energy 0.143126 Eh
Sum of electronic and zero-point Energies -859.840545 Eh
Sum of electronic and thermal Energies -859.820736 Eh
Sum of electronic and thermal Enthalpies -859.819792 Eh
Sum of electronic and thermal Free Energies -859.888193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1119 1.2117 0.8156 4.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9830 -68.1406 -71.8603 13.5933 -6.2046 3.4804

JOB |

Energies

Energy Value Units
SCF Done: -860.031318518 Eh

Energy Value Units
HF -860.0313185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1119 1.2117 0.8156 4.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9830 -68.1406 -71.8603 13.5933 -6.2046 3.4804

JOB |

Energies

Energy Value Units
SCF Done: -860.031318518 Eh

Energy Value Units
HF -860.0313185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1119 1.2117 0.8156 4.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9830 -68.1406 -71.8603 13.5933 -6.2046 3.4804

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.075332221 Eh

Energy Value Units
HF -860.0753322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1437 0.9807 0.8513 4.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0910 -67.0593 -71.0309 12.8912 -5.9515 3.3085

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