GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495784
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: -936.515249201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4446 2.5579 2.1433 3.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0124 -67.9425 -83.9345 3.3843 0.3650 -4.9758

JOB |

Energies

Energy Value Units
SCF Done: -936.515249201 Eh
Zero-point correction 0.216893 Eh
Thermal correction to Energy 0.239387 Eh
Thermal correction to Enthalpy 0.240331 Eh
Thermal correction to Gibbs Free Energy 0.166124 Eh
Sum of electronic and zero-point Energies -936.298356 Eh
Sum of electronic and thermal Energies -936.275862 Eh
Sum of electronic and thermal Enthalpies -936.274918 Eh
Sum of electronic and thermal Free Energies -936.349125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4446 2.5579 2.1433 3.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0124 -67.9425 -83.9345 3.3843 0.3650 -4.9758

JOB |

Energies

Energy Value Units
SCF Done: -936.515249201 Eh

Energy Value Units
HF -936.5152492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4446 2.5579 2.1433 3.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0124 -67.9425 -83.9345 3.3843 0.3650 -4.9758

JOB |

Energies

Energy Value Units
SCF Done: -936.515249201 Eh

Energy Value Units
HF -936.5152492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4446 2.5579 2.1433 3.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0124 -67.9425 -83.9345 3.3843 0.3650 -4.9758

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.563345916 Eh

Energy Value Units
HF -936.5633459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4192 2.5636 1.9631 3.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8544 -67.6231 -82.6885 3.0026 0.3338 -4.6968

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