GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495780
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: -936.511519546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5358 2.6558 -4.7669 6.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6060 -78.8451 -74.2923 10.9238 -2.8112 1.0494

JOB |

Energies

Energy Value Units
SCF Done: -936.511519546 Eh
Zero-point correction 0.216030 Eh
Thermal correction to Energy 0.238821 Eh
Thermal correction to Enthalpy 0.239765 Eh
Thermal correction to Gibbs Free Energy 0.165494 Eh
Sum of electronic and zero-point Energies -936.295490 Eh
Sum of electronic and thermal Energies -936.272698 Eh
Sum of electronic and thermal Enthalpies -936.271754 Eh
Sum of electronic and thermal Free Energies -936.346025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5358 2.6558 -4.7669 6.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6060 -78.8451 -74.2923 10.9238 -2.8112 1.0494

JOB |

Energies

Energy Value Units
SCF Done: -936.511519546 Eh

Energy Value Units
HF -936.5115195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5358 2.6558 -4.7669 6.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6060 -78.8451 -74.2923 10.9238 -2.8112 1.0494

JOB |

Energies

Energy Value Units
SCF Done: -936.511519546 Eh

Energy Value Units
HF -936.5115195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5358 2.6558 -4.7669 6.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6060 -78.8451 -74.2923 10.9238 -2.8112 1.0494

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.559965787 Eh

Energy Value Units
HF -936.5599658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4373 2.6743 -4.3620 5.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9518 -77.9794 -73.5384 10.2679 -2.7724 1.0188

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