GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498625
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: -783.549852292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1511 3.9802 2.3430 5.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5337 -52.8030 -57.9072 1.5242 -5.0435 2.2454

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Energies

Energy Value Units
SCF Done: -783.549852292 Eh
Zero-point correction 0.165190 Eh
Thermal correction to Energy 0.183082 Eh
Thermal correction to Enthalpy 0.184026 Eh
Thermal correction to Gibbs Free Energy 0.119461 Eh
Sum of electronic and zero-point Energies -783.384662 Eh
Sum of electronic and thermal Energies -783.366770 Eh
Sum of electronic and thermal Enthalpies -783.365826 Eh
Sum of electronic and thermal Free Energies -783.430392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1511 3.9802 2.3430 5.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5337 -52.8029 -57.9072 1.5242 -5.0435 2.2454

JOB |

Energies

Energy Value Units
SCF Done: -783.549852292 Eh

Energy Value Units
HF -783.5498523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1511 3.9802 2.3430 5.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5337 -52.8030 -57.9072 1.5242 -5.0435 2.2454

JOB |

Energies

Energy Value Units
SCF Done: -783.549852292 Eh

Energy Value Units
HF -783.5498523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1511 3.9802 2.3430 5.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5337 -52.8030 -57.9072 1.5242 -5.0435 2.2454

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592327540 Eh

Energy Value Units
HF -783.5923275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1584 3.9171 2.3062 5.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5758 -52.5770 -57.4355 1.7219 -4.6915 2.0608

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