/9H2O/9Agua-BF3/acidity/water CONF27

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF27
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497805
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:	-1012.59505534	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.5860	-1.4775	-4.8318	9.1146

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-135.2464	-116.2320	-95.3006	-3.7435	-6.4770	-6.5465

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59505534	Eh
Zero-point correction	0.224162	Eh
Thermal correction to Energy	0.250234	Eh
Thermal correction to Enthalpy	0.251178	Eh
Thermal correction to Gibbs Free Energy	0.168406	Eh
Sum of electronic and zero-point Energies	-1012.370893	Eh
Sum of electronic and thermal Energies	-1012.344821	Eh
Sum of electronic and thermal Enthalpies	-1012.343877	Eh
Sum of electronic and thermal Free Energies	-1012.426649	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.5860	-1.4775	-4.8318	9.1146

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-135.2464	-116.2320	-95.3006	-3.7435	-6.4770	-6.5465

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59505534	Eh

Energy	Value	Units
HF	-1012.5950553	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.5860	-1.4775	-4.8318	9.1146

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-135.2464	-116.2320	-95.3006	-3.7435	-6.4770	-6.5465

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59505534	Eh

Energy	Value	Units
HF	-1012.5950553	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.5860	-1.4775	-4.8318	9.1146

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-135.2464	-116.2320	-95.3006	-3.7435	-6.4770	-6.5465

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64120020	Eh

Energy	Value	Units
HF	-1012.6412002	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.3654	-1.2390	-4.5603	8.7510

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-132.4346	-114.6542	-94.2798	-3.6895	-6.2126	-6.2543

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