GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498601
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: -783.549168148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9464 -1.1163 0.3184 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8115 -62.1305 -57.8894 4.7703 1.1612 -1.6951

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Energies

Energy Value Units
SCF Done: -783.549168148 Eh
Zero-point correction 0.163590 Eh
Thermal correction to Energy 0.182250 Eh
Thermal correction to Enthalpy 0.183195 Eh
Thermal correction to Gibbs Free Energy 0.116289 Eh
Sum of electronic and zero-point Energies -783.385578 Eh
Sum of electronic and thermal Energies -783.366918 Eh
Sum of electronic and thermal Enthalpies -783.365974 Eh
Sum of electronic and thermal Free Energies -783.432879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9464 -1.1163 0.3184 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8115 -62.1305 -57.8894 4.7703 1.1612 -1.6951

JOB |

Energies

Energy Value Units
SCF Done: -783.549168148 Eh

Energy Value Units
HF -783.5491681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9464 -1.1163 0.3184 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8115 -62.1305 -57.8894 4.7703 1.1612 -1.6951

JOB |

Energies

Energy Value Units
SCF Done: -783.549168148 Eh

Energy Value Units
HF -783.5491681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9464 -1.1163 0.3184 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8115 -62.1305 -57.8894 4.7703 1.1612 -1.6951

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592017032 Eh

Energy Value Units
HF -783.592017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8872 -1.2674 0.1939 1.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1939 -61.5347 -57.4793 4.4546 1.1550 -1.5989

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