/9H2O/9Agua-BF3/acidity/water CONF83

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF83
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497850
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

Polarizable Continuum Model (PCM)


Model:	PCM
Atomic radii	SMD-Coulomb.
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59345082	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0695	4.4682	-0.2336	4.6004

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-120.4183	-99.8431	-115.5333	6.8160	0.3128	-4.5846

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59345082	Eh
Zero-point correction	0.222888	Eh
Thermal correction to Energy	0.248780	Eh
Thermal correction to Enthalpy	0.249724	Eh
Thermal correction to Gibbs Free Energy	0.166613	Eh
Sum of electronic and zero-point Energies	-1012.370563	Eh
Sum of electronic and thermal Energies	-1012.344671	Eh
Sum of electronic and thermal Enthalpies	-1012.343727	Eh
Sum of electronic and thermal Free Energies	-1012.426838	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0695	4.4682	-0.2336	4.6004

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-120.4183	-99.8431	-115.5333	6.8160	0.3128	-4.5846

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59345082	Eh

Energy	Value	Units
HF	-1012.5934508	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0695	4.4682	-0.2336	4.6004

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-120.4183	-99.8431	-115.5333	6.8160	0.3128	-4.5846

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59345082	Eh

Energy	Value	Units
HF	-1012.5934508	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0695	4.4682	-0.2336	4.6004

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-120.4183	-99.8431	-115.5333	6.8160	0.3128	-4.5846

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.63915604	Eh

Energy	Value	Units
HF	-1012.639156	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8922	4.3196	-0.0975	4.4119

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-118.5655	-98.6843	-113.8426	6.4314	-0.0361	-4.5347

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