GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF98
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495822
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: -936.507686424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1823 1.8266 0.4410 2.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1578 -70.5110 -74.4898 -5.5028 2.7525 0.7975

JOB |

Energies

Energy Value Units
SCF Done: -936.507686424 Eh
Zero-point correction 0.214508 Eh
Thermal correction to Energy 0.238328 Eh
Thermal correction to Enthalpy 0.239272 Eh
Thermal correction to Gibbs Free Energy 0.160347 Eh
Sum of electronic and zero-point Energies -936.293179 Eh
Sum of electronic and thermal Energies -936.269358 Eh
Sum of electronic and thermal Enthalpies -936.268414 Eh
Sum of electronic and thermal Free Energies -936.347339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1823 1.8266 0.4410 2.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1578 -70.5110 -74.4898 -5.5028 2.7525 0.7975

JOB |

Energies

Energy Value Units
SCF Done: -936.507686424 Eh

Energy Value Units
HF -936.5076864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1823 1.8266 0.4410 2.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1578 -70.5110 -74.4898 -5.5028 2.7525 0.7975

JOB |

Energies

Energy Value Units
SCF Done: -936.507686424 Eh

Energy Value Units
HF -936.5076864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1823 1.8266 0.4410 2.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1578 -70.5110 -74.4898 -5.5028 2.7525 0.7975

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.555939068 Eh

Energy Value Units
HF -936.5559391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1880 1.9483 0.4226 2.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1952 -70.2862 -73.7122 -4.9434 2.5711 0.7680

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