GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495736
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: -936.512040599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1282 1.8488 -3.1618 4.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0874 -78.6374 -76.1558 15.7831 -11.6919 1.0116

JOB |

Energies

Energy Value Units
SCF Done: -936.512040599 Eh
Zero-point correction 0.216213 Eh
Thermal correction to Energy 0.238876 Eh
Thermal correction to Enthalpy 0.239820 Eh
Thermal correction to Gibbs Free Energy 0.165923 Eh
Sum of electronic and zero-point Energies -936.295828 Eh
Sum of electronic and thermal Energies -936.273165 Eh
Sum of electronic and thermal Enthalpies -936.272221 Eh
Sum of electronic and thermal Free Energies -936.346117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1282 1.8488 -3.1618 4.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0874 -78.6374 -76.1558 15.7831 -11.6919 1.0116

JOB |

Energies

Energy Value Units
SCF Done: -936.512040599 Eh

Energy Value Units
HF -936.5120406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1282 1.8488 -3.1618 4.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0874 -78.6374 -76.1558 15.7831 -11.6919 1.0116

JOB |

Energies

Energy Value Units
SCF Done: -936.512040599 Eh

Energy Value Units
HF -936.5120406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1282 1.8488 -3.1618 4.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0874 -78.6374 -76.1558 15.7831 -11.6919 1.0116

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.560491936 Eh

Energy Value Units
HF -936.5604919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0581 1.9393 -2.8916 4.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6712 -77.7563 -75.3237 14.7994 -11.0395 0.9568

Report data Creative Commons License
This HTML file Creative Commons License