GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF87
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498699
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: -783.547770656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2313 1.5181 -0.8377 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4177 -66.4468 -52.2052 -2.4908 1.9060 2.8730

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Energies

Energy Value Units
SCF Done: -783.547770656 Eh
Zero-point correction 0.163606 Eh
Thermal correction to Energy 0.182452 Eh
Thermal correction to Enthalpy 0.183396 Eh
Thermal correction to Gibbs Free Energy 0.114425 Eh
Sum of electronic and zero-point Energies -783.384164 Eh
Sum of electronic and thermal Energies -783.365319 Eh
Sum of electronic and thermal Enthalpies -783.364375 Eh
Sum of electronic and thermal Free Energies -783.433346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2313 1.5181 -0.8377 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4177 -66.4468 -52.2052 -2.4908 1.9060 2.8730

JOB |

Energies

Energy Value Units
SCF Done: -783.547770656 Eh

Energy Value Units
HF -783.5477707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2313 1.5181 -0.8377 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4177 -66.4468 -52.2052 -2.4908 1.9060 2.8730

JOB |

Energies

Energy Value Units
SCF Done: -783.547770656 Eh

Energy Value Units
HF -783.5477707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2313 1.5181 -0.8377 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4177 -66.4468 -52.2052 -2.4908 1.9060 2.8730

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.590579840 Eh

Energy Value Units
HF -783.5905798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2282 1.6270 -0.8757 2.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8491 -65.4665 -52.1742 -2.4769 1.8765 2.7312

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