/9H2O/9Agua-BF3/acidity/water CONF14

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497787
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:	-1012.59345931	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.8531	-1.9026	-1.7923	3.2041

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-116.0872	-110.1148	-107.8599	-7.7901	3.4320	0.4154

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59345931	Eh
Zero-point correction	0.224024	Eh
Thermal correction to Energy	0.250565	Eh
Thermal correction to Enthalpy	0.251509	Eh
Thermal correction to Gibbs Free Energy	0.166701	Eh
Sum of electronic and zero-point Energies	-1012.369435	Eh
Sum of electronic and thermal Energies	-1012.342895	Eh
Sum of electronic and thermal Enthalpies	-1012.341950	Eh
Sum of electronic and thermal Free Energies	-1012.426758	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.8531	-1.9026	-1.7923	3.2041

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-116.0872	-110.1148	-107.8599	-7.7900	3.4320	0.4154

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59345931	Eh

Energy	Value	Units
HF	-1012.5934593	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.8531	-1.9026	-1.7923	3.2041

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-116.0872	-110.1148	-107.8599	-7.7901	3.4320	0.4154

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59345931	Eh

Energy	Value	Units
HF	-1012.5934593	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.8531	-1.9026	-1.7923	3.2041

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-116.0872	-110.1148	-107.8599	-7.7901	3.4320	0.4154

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.63963541	Eh

Energy	Value	Units
HF	-1012.6396354	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.6583	-1.5670	-1.6327	2.8056

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-114.1667	-108.7613	-106.5175	-7.6015	3.2537	0.3446

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