GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496512
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: -860.029646290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5886 0.6594 0.0003 0.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5697 -63.2242 -67.7320 -1.4069 -0.3465 -1.7656

JOB |

Energies

Energy Value Units
SCF Done: -860.029646290 Eh
Zero-point correction 0.189638 Eh
Thermal correction to Energy 0.209963 Eh
Thermal correction to Enthalpy 0.210907 Eh
Thermal correction to Gibbs Free Energy 0.140763 Eh
Sum of electronic and zero-point Energies -859.840009 Eh
Sum of electronic and thermal Energies -859.819683 Eh
Sum of electronic and thermal Enthalpies -859.818739 Eh
Sum of electronic and thermal Free Energies -859.888884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5886 0.6594 0.0003 0.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5697 -63.2242 -67.7320 -1.4069 -0.3465 -1.7656

JOB |

Energies

Energy Value Units
SCF Done: -860.029646290 Eh

Energy Value Units
HF -860.0296463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5886 0.6594 0.0003 0.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5697 -63.2242 -67.7320 -1.4069 -0.3465 -1.7656

JOB |

Energies

Energy Value Units
SCF Done: -860.029646290 Eh

Energy Value Units
HF -860.0296463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5886 0.6594 0.0003 0.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5697 -63.2242 -67.7320 -1.4069 -0.3465 -1.7656

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.074285070 Eh

Energy Value Units
HF -860.0742851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5390 0.9184 0.0909 1.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9173 -62.6619 -67.1913 -1.2586 -0.3498 -1.6080

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