GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498635
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: -783.551653111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 3.4252 0.4095 3.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8673 -62.2460 -60.0944 -8.4390 -2.4284 3.3456

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Energies

Energy Value Units
SCF Done: -783.551653111 Eh
Zero-point correction 0.165077 Eh
Thermal correction to Energy 0.183006 Eh
Thermal correction to Enthalpy 0.183950 Eh
Thermal correction to Gibbs Free Energy 0.119191 Eh
Sum of electronic and zero-point Energies -783.386576 Eh
Sum of electronic and thermal Energies -783.368647 Eh
Sum of electronic and thermal Enthalpies -783.367703 Eh
Sum of electronic and thermal Free Energies -783.432462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 3.4252 0.4095 3.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8673 -62.2460 -60.0944 -8.4390 -2.4284 3.3456

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Energies

Energy Value Units
SCF Done: -783.551653111 Eh

Energy Value Units
HF -783.5516531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 3.4252 0.4095 3.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8673 -62.2460 -60.0944 -8.4390 -2.4283 3.3456

JOB |

Energies

Energy Value Units
SCF Done: -783.551653111 Eh

Energy Value Units
HF -783.5516531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 3.4252 0.4095 3.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8673 -62.2460 -60.0944 -8.4390 -2.4283 3.3456

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.593825030 Eh

Energy Value Units
HF -783.593825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2601 3.3802 0.5392 3.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4461 -61.6043 -59.5385 -8.2063 -2.2137 3.1892

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