GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497901
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H17BF3O9
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: -1012.49986744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3633 3.7056 -0.8539 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7998 -99.5959 -101.7211 -11.4550 -0.5968 -5.9678

JOB |

Energies

Energy Value Units
SCF Done: -1012.49986744 Eh
Zero-point correction 0.233388 Eh
Thermal correction to Energy 0.257324 Eh
Thermal correction to Enthalpy 0.258268 Eh
Thermal correction to Gibbs Free Energy 0.181666 Eh
Sum of electronic and zero-point Energies -1012.266480 Eh
Sum of electronic and thermal Energies -1012.242544 Eh
Sum of electronic and thermal Enthalpies -1012.241600 Eh
Sum of electronic and thermal Free Energies -1012.318201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3633 3.7056 -0.8539 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7998 -99.5959 -101.7211 -11.4550 -0.5968 -5.9678

JOB |

Energies

Energy Value Units
SCF Done: -1012.49986744 Eh

Energy Value Units
HF -1012.4998674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3633 3.7056 -0.8539 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7998 -99.5959 -101.7211 -11.4550 -0.5968 -5.9678

JOB |

Energies

Energy Value Units
SCF Done: -1012.49986744 Eh

Energy Value Units
HF -1012.4998674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3633 3.7056 -0.8539 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7998 -99.5959 -101.7211 -11.4550 -0.5968 -5.9678

JOB |

Energies

Energy Value Units
SCF Done: -1012.55144402 Eh

Energy Value Units
HF -1012.551444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2493 3.6581 -0.8269 4.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7418 -98.8291 -100.6348 -10.6534 -0.6017 -5.6166

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