/9H2O/9Agua-BF3/acidity/water CONF5

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497836
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:	-1012.59544194	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3995	-2.0684	1.7597	2.7448

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-143.4658	-112.1628	-102.7813	1.4841	0.8095	-6.4715

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59544194	Eh
Zero-point correction	0.224953	Eh
Thermal correction to Energy	0.250810	Eh
Thermal correction to Enthalpy	0.251754	Eh
Thermal correction to Gibbs Free Energy	0.170488	Eh
Sum of electronic and zero-point Energies	-1012.370489	Eh
Sum of electronic and thermal Energies	-1012.344632	Eh
Sum of electronic and thermal Enthalpies	-1012.343687	Eh
Sum of electronic and thermal Free Energies	-1012.424954	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3995	-2.0684	1.7597	2.7448

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-143.4658	-112.1627	-102.7813	1.4841	0.8095	-6.4715

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59544194	Eh

Energy	Value	Units
HF	-1012.5954419	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3995	-2.0684	1.7597	2.7448

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-143.4658	-112.1627	-102.7813	1.4841	0.8095	-6.4715

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59544194	Eh

Energy	Value	Units
HF	-1012.5954419	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3995	-2.0684	1.7597	2.7448

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-143.4658	-112.1627	-102.7813	1.4841	0.8095	-6.4715

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64187136	Eh

Energy	Value	Units
HF	-1012.6418714	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3867	-1.7491	1.7310	2.4910

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-140.2232	-110.6787	-101.5922	1.3992	0.7046	-6.3214

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