GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498677
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.549224839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1365 2.7918 -1.8273 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7363 -56.8495 -61.8622 -3.8987 -2.4076 -1.4682

JOB |

Energies

Energy Value Units
SCF Done: -783.549224839 Eh
Zero-point correction 0.163885 Eh
Thermal correction to Energy 0.182577 Eh
Thermal correction to Enthalpy 0.183521 Eh
Thermal correction to Gibbs Free Energy 0.116208 Eh
Sum of electronic and zero-point Energies -783.385340 Eh
Sum of electronic and thermal Energies -783.366648 Eh
Sum of electronic and thermal Enthalpies -783.365704 Eh
Sum of electronic and thermal Free Energies -783.433017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1365 2.7918 -1.8273 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7363 -56.8495 -61.8623 -3.8987 -2.4076 -1.4682

JOB |

Energies

Energy Value Units
SCF Done: -783.549224839 Eh

Energy Value Units
HF -783.5492248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1365 2.7918 -1.8273 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7363 -56.8495 -61.8623 -3.8987 -2.4076 -1.4682

JOB |

Energies

Energy Value Units
SCF Done: -783.549224839 Eh

Energy Value Units
HF -783.5492248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1365 2.7918 -1.8273 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7363 -56.8495 -61.8623 -3.8987 -2.4076 -1.4682

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.591498205 Eh

Energy Value Units
HF -783.5914982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0947 2.8438 -1.8168 3.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9492 -56.4099 -61.2787 -3.5495 -2.4113 -1.2401

Report data Creative Commons License
This HTML file Creative Commons License