GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496636
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H29BF3O15
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: -1471.39268645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6000 2.2040 1.1247 2.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1405 -160.4874 -150.1056 4.4458 -3.9078 3.2511

JOB |

Energies

Energy Value Units
SCF Done: -1471.39268645 Eh
Zero-point correction 0.388303 Eh
Thermal correction to Energy 0.426899 Eh
Thermal correction to Enthalpy 0.427843 Eh
Thermal correction to Gibbs Free Energy 0.318801 Eh
Sum of electronic and zero-point Energies -1471.004384 Eh
Sum of electronic and thermal Energies -1470.965787 Eh
Sum of electronic and thermal Enthalpies -1470.964843 Eh
Sum of electronic and thermal Free Energies -1471.073885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6000 2.2040 1.1247 2.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1405 -160.4874 -150.1056 4.4458 -3.9078 3.2511

JOB |

Energies

Energy Value Units
SCF Done: -1471.39268645 Eh

Energy Value Units
HF -1471.3926864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6000 2.2040 1.1247 2.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1405 -160.4874 -150.1056 4.4458 -3.9078 3.2511

JOB |

Energies

Energy Value Units
SCF Done: -1471.39268645 Eh

Energy Value Units
HF -1471.3926864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6000 2.2040 1.1247 2.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1405 -160.4874 -150.1056 4.4458 -3.9078 3.2511

JOB |

Energies

Energy Value Units
SCF Done: -1471.46104358 Eh

Energy Value Units
HF -1471.4610436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5209 2.1022 1.1884 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5653 -158.2094 -148.5186 4.2203 -3.7292 3.1076

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