/9H2O/9Agua-BF3/acidity/water CONF77

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF77
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497846
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:	-1012.59255892	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1196	-1.5522	3.0938	3.4634

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-126.2529	-115.3742	-103.2232	-14.9082	8.2301	3.7239

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59255892	Eh
Zero-point correction	0.224073	Eh
Thermal correction to Energy	0.250587	Eh
Thermal correction to Enthalpy	0.251532	Eh
Thermal correction to Gibbs Free Energy	0.167694	Eh
Sum of electronic and zero-point Energies	-1012.368486	Eh
Sum of electronic and thermal Energies	-1012.341972	Eh
Sum of electronic and thermal Enthalpies	-1012.341027	Eh
Sum of electronic and thermal Free Energies	-1012.424865	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1196	-1.5522	3.0938	3.4634

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-126.2529	-115.3742	-103.2232	-14.9082	8.2301	3.7239

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59255892	Eh

Energy	Value	Units
HF	-1012.5925589	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1196	-1.5522	3.0938	3.4634

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-126.2529	-115.3742	-103.2232	-14.9082	8.2301	3.7239

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59255892	Eh

Energy	Value	Units
HF	-1012.5925589	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1196	-1.5522	3.0938	3.4634

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-126.2529	-115.3742	-103.2232	-14.9082	8.2301	3.7239

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.63913315	Eh

Energy	Value	Units
HF	-1012.6391332	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.2197	-1.6861	2.9269	3.3850

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-123.7333	-114.0016	-101.8839	-14.0840	7.8138	3.4672

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