GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495720
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: -936.508794745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3798 -1.2184 -0.5586 1.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8433 -74.3323 -78.8111 -9.6222 -1.4130 -11.6495

JOB |

Energies

Energy Value Units
SCF Done: -936.508794745 Eh
Zero-point correction 0.215688 Eh
Thermal correction to Energy 0.238398 Eh
Thermal correction to Enthalpy 0.239342 Eh
Thermal correction to Gibbs Free Energy 0.165099 Eh
Sum of electronic and zero-point Energies -936.293107 Eh
Sum of electronic and thermal Energies -936.270397 Eh
Sum of electronic and thermal Enthalpies -936.269453 Eh
Sum of electronic and thermal Free Energies -936.343695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3798 -1.2184 -0.5586 1.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8433 -74.3323 -78.8111 -9.6222 -1.4130 -11.6495

JOB |

Energies

Energy Value Units
SCF Done: -936.508794745 Eh

Energy Value Units
HF -936.5087947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3798 -1.2184 -0.5586 1.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8433 -74.3323 -78.8111 -9.6222 -1.4130 -11.6495

JOB |

Energies

Energy Value Units
SCF Done: -936.508794745 Eh

Energy Value Units
HF -936.5087947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3798 -1.2184 -0.5586 1.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8433 -74.3323 -78.8111 -9.6222 -1.4130 -11.6495

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.557882081 Eh

Energy Value Units
HF -936.5578821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3360 -1.0151 -0.3192 1.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9731 -73.5542 -77.8808 -9.2169 -1.4250 -11.0853

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