GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498605
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: -783.553985872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5372 0.3346 0.9306 3.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6556 -63.3813 -45.2278 4.5210 -1.1078 1.5267

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Energies

Energy Value Units
SCF Done: -783.553985872 Eh
Zero-point correction 0.166508 Eh
Thermal correction to Energy 0.183679 Eh
Thermal correction to Enthalpy 0.184623 Eh
Thermal correction to Gibbs Free Energy 0.122987 Eh
Sum of electronic and zero-point Energies -783.387478 Eh
Sum of electronic and thermal Energies -783.370307 Eh
Sum of electronic and thermal Enthalpies -783.369363 Eh
Sum of electronic and thermal Free Energies -783.430999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5372 0.3346 0.9306 3.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6556 -63.3812 -45.2278 4.5210 -1.1078 1.5267

JOB |

Energies

Energy Value Units
SCF Done: -783.553985872 Eh

Energy Value Units
HF -783.5539859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5372 0.3346 0.9306 3.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6556 -63.3813 -45.2278 4.5210 -1.1078 1.5267

JOB |

Energies

Energy Value Units
SCF Done: -783.553985872 Eh

Energy Value Units
HF -783.5539859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5372 0.3346 0.9306 3.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6556 -63.3813 -45.2278 4.5210 -1.1078 1.5267

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.596169627 Eh

Energy Value Units
HF -783.5961696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5574 0.4204 0.7836 3.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5811 -62.4382 -45.3071 4.4263 -1.1001 1.4337

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