GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498673
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: -783.549663519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3396 2.5679 0.4996 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8537 -63.5336 -57.4350 -4.5782 -1.1900 2.7260

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Energies

Energy Value Units
SCF Done: -783.549663519 Eh
Zero-point correction 0.163895 Eh
Thermal correction to Energy 0.182562 Eh
Thermal correction to Enthalpy 0.183506 Eh
Thermal correction to Gibbs Free Energy 0.115820 Eh
Sum of electronic and zero-point Energies -783.385768 Eh
Sum of electronic and thermal Energies -783.367101 Eh
Sum of electronic and thermal Enthalpies -783.366157 Eh
Sum of electronic and thermal Free Energies -783.433843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3396 2.5678 0.4996 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8537 -63.5336 -57.4350 -4.5782 -1.1900 2.7260

JOB |

Energies

Energy Value Units
SCF Done: -783.549663519 Eh

Energy Value Units
HF -783.5496635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3396 2.5679 0.4996 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8537 -63.5336 -57.4350 -4.5782 -1.1900 2.7260

JOB |

Energies

Energy Value Units
SCF Done: -783.549663519 Eh

Energy Value Units
HF -783.5496635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3396 2.5679 0.4996 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8537 -63.5336 -57.4350 -4.5782 -1.1900 2.7260

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592116848 Eh

Energy Value Units
HF -783.5921168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3369 2.6298 0.5139 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4627 -62.7513 -57.0680 -4.2465 -0.9823 2.5331

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