GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498671
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: -783.549732723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1629 0.4346 0.0076 0.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2193 -57.7643 -61.8358 2.0707 3.3891 -8.2012

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Energies

Energy Value Units
SCF Done: -783.549732723 Eh
Zero-point correction 0.163615 Eh
Thermal correction to Energy 0.182246 Eh
Thermal correction to Enthalpy 0.183190 Eh
Thermal correction to Gibbs Free Energy 0.115298 Eh
Sum of electronic and zero-point Energies -783.386118 Eh
Sum of electronic and thermal Energies -783.367487 Eh
Sum of electronic and thermal Enthalpies -783.366543 Eh
Sum of electronic and thermal Free Energies -783.434435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1629 0.4346 0.0076 0.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2193 -57.7642 -61.8358 2.0707 3.3891 -8.2012

JOB |

Energies

Energy Value Units
SCF Done: -783.549732723 Eh

Energy Value Units
HF -783.5497327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1629 0.4346 0.0076 0.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2193 -57.7643 -61.8358 2.0707 3.3891 -8.2012

JOB |

Energies

Energy Value Units
SCF Done: -783.549732723 Eh

Energy Value Units
HF -783.5497327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1629 0.4346 0.0076 0.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2193 -57.7643 -61.8358 2.0707 3.3891 -8.2012

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592754282 Eh

Energy Value Units
HF -783.5927543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1721 0.5924 0.1120 0.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9124 -57.2950 -61.3140 1.9443 3.1776 -7.6983

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