GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498374
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: -783.898487933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2530 -1.0498 -2.9225 3.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
60.1884 -44.5690 -54.5113 7.5099 5.9729 -0.8080

JOB |

Energies

Energy Value Units
SCF Done: -783.898487933 Eh
Zero-point correction 0.171603 Eh
Thermal correction to Energy 0.192052 Eh
Thermal correction to Enthalpy 0.192996 Eh
Thermal correction to Gibbs Free Energy 0.117483 Eh
Sum of electronic and zero-point Energies -783.726885 Eh
Sum of electronic and thermal Energies -783.706436 Eh
Sum of electronic and thermal Enthalpies -783.705492 Eh
Sum of electronic and thermal Free Energies -783.781005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2530 -1.0498 -2.9225 3.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
60.1884 -44.5690 -54.5113 7.5099 5.9729 -0.8080

JOB |

Energies

Energy Value Units
SCF Done: -783.898487933 Eh

Energy Value Units
HF -783.8984879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2530 -1.0498 -2.9225 3.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
60.1884 -44.5690 -54.5113 7.5099 5.9729 -0.8080

JOB |

Energies

Energy Value Units
SCF Done: -783.898487933 Eh

Energy Value Units
HF -783.8984879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2530 -1.0498 -2.9225 3.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
60.1884 -44.5690 -54.5113 7.5099 5.9729 -0.8080

JOB |

Energies

Energy Value Units
SCF Done: -783.941110276 Eh

Energy Value Units
HF -783.9411103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 -1.0943 -2.8927 3.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
59.0913 -44.3125 -54.0878 7.0056 5.7459 -0.8421

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