GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495740
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: -936.515491694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0307 -1.1085 0.7150 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3047 -69.6292 -67.5224 -5.0134 -2.9700 -3.9696

JOB |

Energies

Energy Value Units
SCF Done: -936.515491694 Eh
Zero-point correction 0.217711 Eh
Thermal correction to Energy 0.239737 Eh
Thermal correction to Enthalpy 0.240681 Eh
Thermal correction to Gibbs Free Energy 0.167545 Eh
Sum of electronic and zero-point Energies -936.297781 Eh
Sum of electronic and thermal Energies -936.275754 Eh
Sum of electronic and thermal Enthalpies -936.274810 Eh
Sum of electronic and thermal Free Energies -936.347947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0307 -1.1085 0.7150 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3047 -69.6293 -67.5225 -5.0134 -2.9700 -3.9696

JOB |

Energies

Energy Value Units
SCF Done: -936.515491694 Eh

Energy Value Units
HF -936.5154917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0307 -1.1085 0.7150 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3047 -69.6292 -67.5224 -5.0134 -2.9700 -3.9696

JOB |

Energies

Energy Value Units
SCF Done: -936.515491694 Eh

Energy Value Units
HF -936.5154917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0307 -1.1085 0.7150 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3047 -69.6292 -67.5224 -5.0134 -2.9700 -3.9696

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.562798784 Eh

Energy Value Units
HF -936.5627988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9712 -0.8863 0.7498 4.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3309 -68.8190 -67.0122 -5.1194 -2.9172 -3.8039

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