GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498380
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.901034475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4168 0.7042 -0.5394 0.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0150 -30.6909 -54.4866 -5.7260 -0.5543 -2.8598

JOB |

Energies

Energy Value Units
SCF Done: -783.901034475 Eh
Zero-point correction 0.171600 Eh
Thermal correction to Energy 0.191036 Eh
Thermal correction to Enthalpy 0.191980 Eh
Thermal correction to Gibbs Free Energy 0.122321 Eh
Sum of electronic and zero-point Energies -783.729434 Eh
Sum of electronic and thermal Energies -783.709998 Eh
Sum of electronic and thermal Enthalpies -783.709054 Eh
Sum of electronic and thermal Free Energies -783.778714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4168 0.7042 -0.5394 0.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0150 -30.6908 -54.4866 -5.7260 -0.5543 -2.8598

JOB |

Energies

Energy Value Units
SCF Done: -783.901034475 Eh

Energy Value Units
HF -783.9010345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4168 0.7042 -0.5394 0.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0150 -30.6909 -54.4866 -5.7260 -0.5543 -2.8598

JOB |

Energies

Energy Value Units
SCF Done: -783.901034475 Eh

Energy Value Units
HF -783.9010345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4168 0.7042 -0.5394 0.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0150 -30.6909 -54.4866 -5.7260 -0.5543 -2.8598

JOB |

Energies

Energy Value Units
SCF Done: -783.943132057 Eh

Energy Value Units
HF -783.9431321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3679 0.6979 -0.4241 0.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0477 -30.8773 -54.0569 -5.1373 -0.6081 -2.6767

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