GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498384
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: -783.901517600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6938 1.1724 -0.8283 1.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2838 -33.1449 -47.3970 0.5022 -0.0046 5.9095

JOB |

Energies

Energy Value Units
SCF Done: -783.901517600 Eh
Zero-point correction 0.171990 Eh
Thermal correction to Energy 0.191052 Eh
Thermal correction to Enthalpy 0.191996 Eh
Thermal correction to Gibbs Free Energy 0.123750 Eh
Sum of electronic and zero-point Energies -783.729528 Eh
Sum of electronic and thermal Energies -783.710465 Eh
Sum of electronic and thermal Enthalpies -783.709521 Eh
Sum of electronic and thermal Free Energies -783.777768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6938 1.1724 -0.8283 1.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2838 -33.1449 -47.3970 0.5022 -0.0046 5.9095

JOB |

Energies

Energy Value Units
SCF Done: -783.901517600 Eh

Energy Value Units
HF -783.9015176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6938 1.1724 -0.8283 1.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2838 -33.1449 -47.3970 0.5022 -0.0046 5.9095

JOB |

Energies

Energy Value Units
SCF Done: -783.901517600 Eh

Energy Value Units
HF -783.9015176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6938 1.1724 -0.8283 1.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2838 -33.1449 -47.3970 0.5022 -0.0046 5.9095

JOB |

Energies

Energy Value Units
SCF Done: -783.943637677 Eh

Energy Value Units
HF -783.9436377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6375 1.1331 -0.8702 1.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0788 -33.4100 -46.9982 0.1890 0.1075 5.5247

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