GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495774
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.514023395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7784 2.3353 -0.0258 2.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9319 -76.0566 -69.6605 -7.1176 -4.4062 1.9394

JOB |

Energies

Energy Value Units
SCF Done: -936.514023395 Eh
Zero-point correction 0.216520 Eh
Thermal correction to Energy 0.239000 Eh
Thermal correction to Enthalpy 0.239944 Eh
Thermal correction to Gibbs Free Energy 0.165972 Eh
Sum of electronic and zero-point Energies -936.297503 Eh
Sum of electronic and thermal Energies -936.275023 Eh
Sum of electronic and thermal Enthalpies -936.274079 Eh
Sum of electronic and thermal Free Energies -936.348052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7784 2.3353 -0.0258 2.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9319 -76.0566 -69.6605 -7.1176 -4.4062 1.9394

JOB |

Energies

Energy Value Units
SCF Done: -936.514023395 Eh

Energy Value Units
HF -936.5140234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7784 2.3353 -0.0258 2.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9319 -76.0566 -69.6605 -7.1176 -4.4062 1.9394

JOB |

Energies

Energy Value Units
SCF Done: -936.514023395 Eh

Energy Value Units
HF -936.5140234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7784 2.3353 -0.0258 2.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9319 -76.0566 -69.6605 -7.1176 -4.4062 1.9394

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.561661386 Eh

Energy Value Units
HF -936.5616614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8276 2.3794 0.0675 3.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5911 -75.1759 -69.0526 -7.1277 -4.2480 1.7703

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