GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498587
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: -783.548998056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0683 -1.1621 0.5406 2.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5482 -52.1662 -67.2376 9.1163 8.2206 7.4591

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Energies

Energy Value Units
SCF Done: -783.548998056 Eh
Zero-point correction 0.164648 Eh
Thermal correction to Energy 0.182721 Eh
Thermal correction to Enthalpy 0.183665 Eh
Thermal correction to Gibbs Free Energy 0.118784 Eh
Sum of electronic and zero-point Energies -783.384350 Eh
Sum of electronic and thermal Energies -783.366277 Eh
Sum of electronic and thermal Enthalpies -783.365333 Eh
Sum of electronic and thermal Free Energies -783.430214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0683 -1.1621 0.5406 2.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5482 -52.1662 -67.2376 9.1163 8.2206 7.4591

JOB |

Energies

Energy Value Units
SCF Done: -783.548998056 Eh

Energy Value Units
HF -783.5489981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0683 -1.1621 0.5406 2.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5482 -52.1662 -67.2376 9.1163 8.2206 7.4591

JOB |

Energies

Energy Value Units
SCF Done: -783.548998056 Eh

Energy Value Units
HF -783.5489981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0683 -1.1621 0.5406 2.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5482 -52.1662 -67.2376 9.1163 8.2206 7.4591

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.591597725 Eh

Energy Value Units
HF -783.5915977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9711 -1.2625 0.6346 2.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3006 -51.8030 -66.4242 8.8806 7.6548 7.0134

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