GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497875
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: -1012.50066502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1448 1.5305 1.2474 1.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4409 -109.7617 -95.2505 -0.2742 -1.1729 4.1762

JOB |

Energies

Energy Value Units
SCF Done: -1012.50066502 Eh
Zero-point correction 0.232733 Eh
Thermal correction to Energy 0.257222 Eh
Thermal correction to Enthalpy 0.258166 Eh
Thermal correction to Gibbs Free Energy 0.180197 Eh
Sum of electronic and zero-point Energies -1012.267932 Eh
Sum of electronic and thermal Energies -1012.243443 Eh
Sum of electronic and thermal Enthalpies -1012.242499 Eh
Sum of electronic and thermal Free Energies -1012.320468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1448 1.5305 1.2474 1.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4409 -109.7617 -95.2505 -0.2742 -1.1729 4.1762

JOB |

Energies

Energy Value Units
SCF Done: -1012.50066502 Eh

Energy Value Units
HF -1012.500665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1448 1.5305 1.2474 1.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4409 -109.7617 -95.2505 -0.2742 -1.1729 4.1762

JOB |

Energies

Energy Value Units
SCF Done: -1012.50066502 Eh

Energy Value Units
HF -1012.500665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1448 1.5305 1.2474 1.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4409 -109.7617 -95.2505 -0.2742 -1.1729 4.1762

JOB |

Energies

Energy Value Units
SCF Done: -1012.55089443 Eh

Energy Value Units
HF -1012.5508944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1457 1.2877 1.1840 1.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8166 -108.7180 -94.3698 -0.2860 -1.2013 4.0091

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