/9H2O/9Agua-BF3/acidity/water CONF150

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF150
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497791
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:	-1012.59300593	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1193	1.3252	-4.6607	5.7627

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-138.9045	-112.2500	-99.0185	5.0658	-0.8920	-1.4782

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59300593	Eh
Zero-point correction	0.223150	Eh
Thermal correction to Energy	0.250013	Eh
Thermal correction to Enthalpy	0.250957	Eh
Thermal correction to Gibbs Free Energy	0.165888	Eh
Sum of electronic and zero-point Energies	-1012.369856	Eh
Sum of electronic and thermal Energies	-1012.342993	Eh
Sum of electronic and thermal Enthalpies	-1012.342049	Eh
Sum of electronic and thermal Free Energies	-1012.427118	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1193	1.3252	-4.6607	5.7627

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-138.9045	-112.2500	-99.0185	5.0659	-0.8920	-1.4782

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59300593	Eh

Energy	Value	Units
HF	-1012.5930059	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1193	1.3252	-4.6607	5.7627

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-138.9045	-112.2500	-99.0185	5.0659	-0.8920	-1.4782

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59300593	Eh

Energy	Value	Units
HF	-1012.5930059	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1193	1.3252	-4.6607	5.7627

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-138.9045	-112.2500	-99.0185	5.0659	-0.8920	-1.4782

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.63908845	Eh

Energy	Value	Units
HF	-1012.6390884	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.0481	1.4089	-4.5067	5.6201

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-135.9139	-110.7029	-97.9844	4.6667	-0.7395	-1.3371

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