GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498653
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: -783.549975628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 2.4512 -1.0877 2.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5363 -57.6911 -58.3672 0.5474 -2.5112 4.6504

JOB |

Energies

Energy Value Units
SCF Done: -783.549975628 Eh
Zero-point correction 0.163930 Eh
Thermal correction to Energy 0.182532 Eh
Thermal correction to Enthalpy 0.183476 Eh
Thermal correction to Gibbs Free Energy 0.116137 Eh
Sum of electronic and zero-point Energies -783.386046 Eh
Sum of electronic and thermal Energies -783.367444 Eh
Sum of electronic and thermal Enthalpies -783.366499 Eh
Sum of electronic and thermal Free Energies -783.433838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 2.4512 -1.0877 2.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5363 -57.6911 -58.3672 0.5474 -2.5112 4.6504

JOB |

Energies

Energy Value Units
SCF Done: -783.549975628 Eh

Energy Value Units
HF -783.5499756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 2.4512 -1.0877 2.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5363 -57.6911 -58.3672 0.5474 -2.5112 4.6504

JOB |

Energies

Energy Value Units
SCF Done: -783.549975628 Eh

Energy Value Units
HF -783.5499756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 2.4512 -1.0877 2.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5363 -57.6911 -58.3672 0.5474 -2.5112 4.6504

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.592547455 Eh

Energy Value Units
HF -783.5925475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3144 2.5214 -1.0984 2.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6860 -57.2116 -57.9431 0.6162 -2.4997 4.4868

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