GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495718
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: -936.510842314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3724 3.2213 1.6668 3.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0136 -63.9657 -75.7724 3.2743 -4.0591 10.6116

JOB |

Energies

Energy Value Units
SCF Done: -936.510842314 Eh
Zero-point correction 0.216047 Eh
Thermal correction to Energy 0.238934 Eh
Thermal correction to Enthalpy 0.239878 Eh
Thermal correction to Gibbs Free Energy 0.164331 Eh
Sum of electronic and zero-point Energies -936.294795 Eh
Sum of electronic and thermal Energies -936.271909 Eh
Sum of electronic and thermal Enthalpies -936.270965 Eh
Sum of electronic and thermal Free Energies -936.346511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3724 3.2213 1.6668 3.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0136 -63.9657 -75.7724 3.2743 -4.0591 10.6116

JOB |

Energies

Energy Value Units
SCF Done: -936.510842314 Eh

Energy Value Units
HF -936.5108423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3724 3.2213 1.6668 3.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0136 -63.9657 -75.7724 3.2743 -4.0591 10.6116

JOB |

Energies

Energy Value Units
SCF Done: -936.510842314 Eh

Energy Value Units
HF -936.5108423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3724 3.2213 1.6668 3.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0136 -63.9657 -75.7724 3.2743 -4.0591 10.6116

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.558805925 Eh

Energy Value Units
HF -936.5588059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3396 3.2705 1.4522 3.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9090 -63.9207 -74.9338 3.1041 -4.0555 10.1515

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