GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495782
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: -936.511586542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2994 0.3476 -0.3137 4.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7081 -59.1781 -85.3961 -0.3500 -1.1821 -7.1631

JOB |

Energies

Energy Value Units
SCF Done: -936.511586542 Eh
Zero-point correction 0.216288 Eh
Thermal correction to Energy 0.239157 Eh
Thermal correction to Enthalpy 0.240101 Eh
Thermal correction to Gibbs Free Energy 0.164798 Eh
Sum of electronic and zero-point Energies -936.295299 Eh
Sum of electronic and thermal Energies -936.272430 Eh
Sum of electronic and thermal Enthalpies -936.271486 Eh
Sum of electronic and thermal Free Energies -936.346788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2994 0.3476 -0.3137 4.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7081 -59.1781 -85.3961 -0.3500 -1.1821 -7.1631

JOB |

Energies

Energy Value Units
SCF Done: -936.511586542 Eh

Energy Value Units
HF -936.5115865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2994 0.3476 -0.3137 4.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7081 -59.1781 -85.3961 -0.3500 -1.1821 -7.1631

JOB |

Energies

Energy Value Units
SCF Done: -936.511586542 Eh

Energy Value Units
HF -936.5115865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2994 0.3476 -0.3137 4.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7081 -59.1781 -85.3961 -0.3500 -1.1821 -7.1631

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.559818305 Eh

Energy Value Units
HF -936.5598183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3178 0.2816 -0.2908 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8644 -58.7957 -84.1994 -0.2696 -1.2235 -6.6734

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