GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495786
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: -936.514160106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4315 1.0970 0.1030 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7021 -73.9180 -68.7105 -6.9059 -6.3118 1.3742

JOB |

Energies

Energy Value Units
SCF Done: -936.514160106 Eh
Zero-point correction 0.216477 Eh
Thermal correction to Energy 0.239168 Eh
Thermal correction to Enthalpy 0.240112 Eh
Thermal correction to Gibbs Free Energy 0.165429 Eh
Sum of electronic and zero-point Energies -936.297683 Eh
Sum of electronic and thermal Energies -936.274992 Eh
Sum of electronic and thermal Enthalpies -936.274048 Eh
Sum of electronic and thermal Free Energies -936.348731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4315 1.0970 0.1030 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7021 -73.9180 -68.7105 -6.9059 -6.3118 1.3742

JOB |

Energies

Energy Value Units
SCF Done: -936.514160106 Eh

Energy Value Units
HF -936.5141601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4315 1.0970 0.1030 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7021 -73.9180 -68.7105 -6.9059 -6.3118 1.3742

JOB |

Energies

Energy Value Units
SCF Done: -936.514160106 Eh

Energy Value Units
HF -936.5141601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4315 1.0970 0.1030 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7021 -73.9180 -68.7105 -6.9059 -6.3118 1.3742

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.561644195 Eh

Energy Value Units
HF -936.5616442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3829 1.2202 -0.0392 2.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8761 -73.2386 -68.3014 -6.8964 -5.8675 1.2921

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