/9H2O/9Agua-BF3/acidity/water CONF15

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497789
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:	-1012.59626247	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.0379	0.0507	-3.0574	6.7681

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.8453	-113.4662	-103.9941	14.4775	6.0149	0.1839

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59626247	Eh
Zero-point correction	0.224894	Eh
Thermal correction to Energy	0.250628	Eh
Thermal correction to Enthalpy	0.251572	Eh
Thermal correction to Gibbs Free Energy	0.170183	Eh
Sum of electronic and zero-point Energies	-1012.371369	Eh
Sum of electronic and thermal Energies	-1012.345635	Eh
Sum of electronic and thermal Enthalpies	-1012.344691	Eh
Sum of electronic and thermal Free Energies	-1012.426080	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.0379	0.0507	-3.0574	6.7681

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.8453	-113.4662	-103.9941	14.4775	6.0149	0.1839

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59626247	Eh

Energy	Value	Units
HF	-1012.5962625	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.0379	0.0507	-3.0574	6.7681

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.8453	-113.4662	-103.9941	14.4775	6.0149	0.1839

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59626247	Eh

Energy	Value	Units
HF	-1012.5962625	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.0379	0.0507	-3.0574	6.7681

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.8453	-113.4662	-103.9941	14.4775	6.0149	0.1839

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64257695	Eh

Energy	Value	Units
HF	-1012.6425769	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.8595	-0.1301	-2.9394	6.5568

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-127.2352	-112.1202	-102.6354	13.7979	5.8366	0.0393

Report data

Creative Commons License

This HTML file

Creative Commons License