GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496586
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: -860.035826982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4770 1.5427 1.8184 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5678 -63.6628 -70.1775 -4.5142 11.8590 4.3005

JOB |

Energies

Energy Value Units
SCF Done: -860.035826982 Eh
Zero-point correction 0.191762 Eh
Thermal correction to Energy 0.210896 Eh
Thermal correction to Enthalpy 0.211841 Eh
Thermal correction to Gibbs Free Energy 0.145544 Eh
Sum of electronic and zero-point Energies -859.844065 Eh
Sum of electronic and thermal Energies -859.824930 Eh
Sum of electronic and thermal Enthalpies -859.823986 Eh
Sum of electronic and thermal Free Energies -859.890283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4770 1.5427 1.8184 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5678 -63.6628 -70.1775 -4.5142 11.8590 4.3005

JOB |

Energies

Energy Value Units
SCF Done: -860.035826982 Eh

Energy Value Units
HF -860.035827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4770 1.5427 1.8184 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5678 -63.6628 -70.1775 -4.5142 11.8590 4.3005

JOB |

Energies

Energy Value Units
SCF Done: -860.035826982 Eh

Energy Value Units
HF -860.035827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4770 1.5427 1.8184 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5678 -63.6628 -70.1775 -4.5142 11.8590 4.3005

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.080009434 Eh

Energy Value Units
HF -860.0800094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5741 1.3710 1.8224 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1134 -62.8950 -69.3480 -4.1439 11.2795 3.9937

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