GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495802
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: -936.517597471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8854 2.1087 1.7677 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9486 -63.4577 -72.4636 -3.0104 -6.3591 -2.0940

JOB |

Energies

Energy Value Units
SCF Done: -936.517597471 Eh
Zero-point correction 0.218225 Eh
Thermal correction to Energy 0.240032 Eh
Thermal correction to Enthalpy 0.240976 Eh
Thermal correction to Gibbs Free Energy 0.168176 Eh
Sum of electronic and zero-point Energies -936.299373 Eh
Sum of electronic and thermal Energies -936.277566 Eh
Sum of electronic and thermal Enthalpies -936.276622 Eh
Sum of electronic and thermal Free Energies -936.349422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8854 2.1087 1.7677 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9487 -63.4577 -72.4636 -3.0104 -6.3591 -2.0940

JOB |

Energies

Energy Value Units
SCF Done: -936.517597471 Eh

Energy Value Units
HF -936.5175975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8854 2.1087 1.7677 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9487 -63.4577 -72.4636 -3.0104 -6.3591 -2.0940

JOB |

Energies

Energy Value Units
SCF Done: -936.517597471 Eh

Energy Value Units
HF -936.5175975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8854 2.1087 1.7677 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9487 -63.4577 -72.4636 -3.0104 -6.3591 -2.0940

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.564634555 Eh

Energy Value Units
HF -936.5646346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8243 2.0570 1.8276 5.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1076 -63.0504 -71.6999 -2.8966 -6.2355 -1.9264

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