GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498609
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: -783.549398970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8555 0.7320 1.3970 1.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6349 -67.2513 -53.2168 6.2719 -8.0094 4.3128

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Energies

Energy Value Units
SCF Done: -783.549398970 Eh
Zero-point correction 0.163228 Eh
Thermal correction to Energy 0.182047 Eh
Thermal correction to Enthalpy 0.182991 Eh
Thermal correction to Gibbs Free Energy 0.115470 Eh
Sum of electronic and zero-point Energies -783.386171 Eh
Sum of electronic and thermal Energies -783.367352 Eh
Sum of electronic and thermal Enthalpies -783.366408 Eh
Sum of electronic and thermal Free Energies -783.433929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8555 0.7320 1.3970 1.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6349 -67.2513 -53.2168 6.2719 -8.0094 4.3128

JOB |

Energies

Energy Value Units
SCF Done: -783.549398970 Eh

Energy Value Units
HF -783.549399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8555 0.7320 1.3970 1.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6349 -67.2513 -53.2168 6.2719 -8.0094 4.3128

JOB |

Energies

Energy Value Units
SCF Done: -783.549398970 Eh

Energy Value Units
HF -783.549399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8555 0.7320 1.3970 1.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6349 -67.2513 -53.2168 6.2719 -8.0094 4.3128

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592247267 Eh

Energy Value Units
HF -783.5922473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7656 0.8576 1.1464 1.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4085 -66.3122 -53.0417 5.9134 -7.5235 4.0384

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