GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498669
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.549530582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7901 0.6636 0.8362 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7855 -53.6191 -60.6996 1.8106 -0.4737 -4.9686

JOB |

Energies

Energy Value Units
SCF Done: -783.549530582 Eh
Zero-point correction 0.164093 Eh
Thermal correction to Energy 0.182507 Eh
Thermal correction to Enthalpy 0.183451 Eh
Thermal correction to Gibbs Free Energy 0.117057 Eh
Sum of electronic and zero-point Energies -783.385438 Eh
Sum of electronic and thermal Energies -783.367024 Eh
Sum of electronic and thermal Enthalpies -783.366080 Eh
Sum of electronic and thermal Free Energies -783.432473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7901 0.6636 0.8362 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7855 -53.6191 -60.6996 1.8106 -0.4737 -4.9686

JOB |

Energies

Energy Value Units
SCF Done: -783.549530582 Eh

Energy Value Units
HF -783.5495306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7901 0.6636 0.8362 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7855 -53.6191 -60.6996 1.8106 -0.4737 -4.9686

JOB |

Energies

Energy Value Units
SCF Done: -783.549530582 Eh

Energy Value Units
HF -783.5495306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7901 0.6636 0.8362 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7855 -53.6191 -60.6996 1.8106 -0.4737 -4.9686

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592400967 Eh

Energy Value Units
HF -783.592401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7145 0.8223 0.9181 2.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9075 -53.3844 -60.1874 1.6553 -0.4321 -4.6965

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