/9H2O/9Agua-BF3/acidity/water CONF29

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF29
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497807
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:	-1012.59497535	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.1885	-4.8112	-1.6798	6.5964

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-95.4219	-111.2597	-118.2087	-10.1870	9.1265	-2.8477

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59497535	Eh
Zero-point correction	0.223567	Eh
Thermal correction to Energy	0.249993	Eh
Thermal correction to Enthalpy	0.250938	Eh
Thermal correction to Gibbs Free Energy	0.166172	Eh
Sum of electronic and zero-point Energies	-1012.371409	Eh
Sum of electronic and thermal Energies	-1012.344982	Eh
Sum of electronic and thermal Enthalpies	-1012.344038	Eh
Sum of electronic and thermal Free Energies	-1012.428804	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.1885	-4.8112	-1.6798	6.5964

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-95.4219	-111.2598	-118.2087	-10.1870	9.1265	-2.8477

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59497535	Eh

Energy	Value	Units
HF	-1012.5949754	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.1885	-4.8112	-1.6798	6.5964

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-95.4218	-111.2597	-118.2087	-10.1870	9.1265	-2.8477

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59497535	Eh

Energy	Value	Units
HF	-1012.5949754	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.1885	-4.8112	-1.6798	6.5964

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-95.4218	-111.2597	-118.2087	-10.1870	9.1265	-2.8477

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64067031	Eh

Energy	Value	Units
HF	-1012.6406703	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.0664	-4.4215	-1.4521	6.1801

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-94.1778	-109.7880	-116.4823	-9.6372	8.8024	-3.0105

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