GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF66
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498675
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: -783.548078373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 1.4366 -3.4737 3.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5510 -53.1557 -59.5486 -4.3646 -1.0714 0.2646

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Energies

Energy Value Units
SCF Done: -783.548078373 Eh
Zero-point correction 0.163791 Eh
Thermal correction to Energy 0.182398 Eh
Thermal correction to Enthalpy 0.183342 Eh
Thermal correction to Gibbs Free Energy 0.116722 Eh
Sum of electronic and zero-point Energies -783.384287 Eh
Sum of electronic and thermal Energies -783.365680 Eh
Sum of electronic and thermal Enthalpies -783.364736 Eh
Sum of electronic and thermal Free Energies -783.431357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 1.4366 -3.4737 3.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5510 -53.1557 -59.5486 -4.3646 -1.0714 0.2646

JOB |

Energies

Energy Value Units
SCF Done: -783.548078373 Eh

Energy Value Units
HF -783.5480784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 1.4366 -3.4737 3.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5510 -53.1557 -59.5486 -4.3646 -1.0714 0.2646

JOB |

Energies

Energy Value Units
SCF Done: -783.548078373 Eh

Energy Value Units
HF -783.5480784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 1.4366 -3.4737 3.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5510 -53.1557 -59.5486 -4.3646 -1.0714 0.2646

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.590760749 Eh

Energy Value Units
HF -783.5907607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8986 1.4745 -3.4461 3.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2254 -52.8308 -59.2192 -4.0260 -1.0956 0.2733

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