GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496540
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: -860.030734750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4159 2.7396 0.2655 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1492 -74.1003 -64.3417 -0.8651 -12.5053 -5.1162

JOB |

Energies

Energy Value Units
SCF Done: -860.030734750 Eh
Zero-point correction 0.190168 Eh
Thermal correction to Energy 0.210254 Eh
Thermal correction to Enthalpy 0.211199 Eh
Thermal correction to Gibbs Free Energy 0.142051 Eh
Sum of electronic and zero-point Energies -859.840566 Eh
Sum of electronic and thermal Energies -859.820480 Eh
Sum of electronic and thermal Enthalpies -859.819536 Eh
Sum of electronic and thermal Free Energies -859.888684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4159 2.7396 0.2655 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1492 -74.1003 -64.3417 -0.8651 -12.5053 -5.1162

JOB |

Energies

Energy Value Units
SCF Done: -860.030734750 Eh

Energy Value Units
HF -860.0307347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4159 2.7396 0.2655 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1492 -74.1003 -64.3417 -0.8651 -12.5053 -5.1162

JOB |

Energies

Energy Value Units
SCF Done: -860.030734750 Eh

Energy Value Units
HF -860.0307347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4159 2.7396 0.2655 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1492 -74.1003 -64.3417 -0.8651 -12.5053 -5.1162

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.075071052 Eh

Energy Value Units
HF -860.0750711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6182 2.7016 0.3488 3.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8471 -73.0527 -63.6746 -1.1590 -11.8021 -4.9532

Report data Creative Commons License
This HTML file Creative Commons License