GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF88
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498701
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: -783.549975789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 2.4617 -1.0918 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5505 -57.7331 -58.3164 0.4599 -2.5055 4.6939

JOB |

Energies

Energy Value Units
SCF Done: -783.549975789 Eh
Zero-point correction 0.163933 Eh
Thermal correction to Energy 0.182532 Eh
Thermal correction to Enthalpy 0.183476 Eh
Thermal correction to Gibbs Free Energy 0.116163 Eh
Sum of electronic and zero-point Energies -783.386043 Eh
Sum of electronic and thermal Energies -783.367444 Eh
Sum of electronic and thermal Enthalpies -783.366500 Eh
Sum of electronic and thermal Free Energies -783.433813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 2.4617 -1.0918 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5505 -57.7331 -58.3164 0.4599 -2.5055 4.6939

JOB |

Energies

Energy Value Units
SCF Done: -783.549975789 Eh

Energy Value Units
HF -783.5499758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 2.4617 -1.0918 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5505 -57.7331 -58.3164 0.4599 -2.5055 4.6940

JOB |

Energies

Energy Value Units
SCF Done: -783.549975789 Eh

Energy Value Units
HF -783.5499758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 2.4617 -1.0918 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5505 -57.7331 -58.3164 0.4599 -2.5055 4.6940

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.592541090 Eh

Energy Value Units
HF -783.5925411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2999 2.5316 -1.1014 2.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6990 -57.2522 -57.8948 0.5330 -2.4942 4.5277

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