GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496578
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: -860.032232784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2105 1.7622 0.6509 4.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8441 -55.5223 -75.7041 -1.1650 0.0512 -3.3268

JOB |

Energies

Energy Value Units
SCF Done: -860.032232784 Eh
Zero-point correction 0.190497 Eh
Thermal correction to Energy 0.210225 Eh
Thermal correction to Enthalpy 0.211170 Eh
Thermal correction to Gibbs Free Energy 0.142831 Eh
Sum of electronic and zero-point Energies -859.841736 Eh
Sum of electronic and thermal Energies -859.822007 Eh
Sum of electronic and thermal Enthalpies -859.821063 Eh
Sum of electronic and thermal Free Energies -859.889402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2105 1.7623 0.6509 4.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8441 -55.5223 -75.7041 -1.1650 0.0512 -3.3268

JOB |

Energies

Energy Value Units
SCF Done: -860.032232784 Eh

Energy Value Units
HF -860.0322328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2105 1.7622 0.6509 4.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8441 -55.5223 -75.7041 -1.1650 0.0512 -3.3268

JOB |

Energies

Energy Value Units
SCF Done: -860.032232784 Eh

Energy Value Units
HF -860.0322328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2105 1.7622 0.6509 4.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8441 -55.5223 -75.7041 -1.1650 0.0512 -3.3268

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.076309352 Eh

Energy Value Units
HF -860.0763094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2492 1.7070 0.7053 4.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3841 -55.1949 -74.6161 -0.7543 0.0351 -3.2115

Report data Creative Commons License
This HTML file Creative Commons License