/9H2O/9Agua-BF3/acidity/water CONF9

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497860
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:	-1012.59646245	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.2977	-0.3293	5.9731	6.4082

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-132.0701	-114.6489	-93.9314	-5.6937	10.6220	6.9102

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59646245	Eh
Zero-point correction	0.224531	Eh
Thermal correction to Energy	0.250456	Eh
Thermal correction to Enthalpy	0.251400	Eh
Thermal correction to Gibbs Free Energy	0.169817	Eh
Sum of electronic and zero-point Energies	-1012.371931	Eh
Sum of electronic and thermal Energies	-1012.346006	Eh
Sum of electronic and thermal Enthalpies	-1012.345062	Eh
Sum of electronic and thermal Free Energies	-1012.426646	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.2977	-0.3293	5.9731	6.4082

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-132.0701	-114.6488	-93.9314	-5.6937	10.6220	6.9102

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59646245	Eh

Energy	Value	Units
HF	-1012.5964625	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.2976	-0.3293	5.9731	6.4082

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-132.0701	-114.6489	-93.9314	-5.6937	10.6220	6.9102

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59646245	Eh

Energy	Value	Units
HF	-1012.5964625	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.2976	-0.3293	5.9731	6.4082

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-132.0701	-114.6489	-93.9314	-5.6937	10.6220	6.9102

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64195503	Eh

Energy	Value	Units
HF	-1012.641955	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.2912	-0.1573	5.7923	6.2310

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.3359	-113.1778	-92.9476	-5.6079	10.2290	6.4414

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