GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496476
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.029507699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2978 2.0791 -1.4193 3.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4236 -79.1361 -62.2159 0.2751 -8.4946 -8.3560

JOB |

Energies

Energy Value Units
SCF Done: -860.029507699 Eh
Zero-point correction 0.190775 Eh
Thermal correction to Energy 0.210579 Eh
Thermal correction to Enthalpy 0.211523 Eh
Thermal correction to Gibbs Free Energy 0.143182 Eh
Sum of electronic and zero-point Energies -859.838733 Eh
Sum of electronic and thermal Energies -859.818929 Eh
Sum of electronic and thermal Enthalpies -859.817985 Eh
Sum of electronic and thermal Free Energies -859.886326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2978 2.0791 -1.4193 3.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4236 -79.1361 -62.2159 0.2751 -8.4946 -8.3560

JOB |

Energies

Energy Value Units
SCF Done: -860.029507699 Eh

Energy Value Units
HF -860.0295077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2978 2.0791 -1.4193 3.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4236 -79.1361 -62.2159 0.2751 -8.4946 -8.3560

JOB |

Energies

Energy Value Units
SCF Done: -860.029507699 Eh

Energy Value Units
HF -860.0295077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2978 2.0791 -1.4193 3.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4236 -79.1361 -62.2159 0.2751 -8.4946 -8.3560

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.073888896 Eh

Energy Value Units
HF -860.0738889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4576 2.0859 -1.1915 3.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9715 -77.9035 -61.6199 -0.0741 -8.0145 -7.9699

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