/9H2O/9Agua-BF3/acidity/water CONF48

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF48
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497832
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:	-1012.59560685	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9656	-4.5310	0.9736	5.5021

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-94.6446	-116.8989	-110.8782	11.4153	0.6984	-9.7259

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59560685	Eh
Zero-point correction	0.224106	Eh
Thermal correction to Energy	0.250215	Eh
Thermal correction to Enthalpy	0.251159	Eh
Thermal correction to Gibbs Free Energy	0.168187	Eh
Sum of electronic and zero-point Energies	-1012.371501	Eh
Sum of electronic and thermal Energies	-1012.345392	Eh
Sum of electronic and thermal Enthalpies	-1012.344448	Eh
Sum of electronic and thermal Free Energies	-1012.427420	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9656	-4.5310	0.9736	5.5021

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-94.6446	-116.8989	-110.8782	11.4153	0.6984	-9.7259

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59560685	Eh

Energy	Value	Units
HF	-1012.5956069	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9656	-4.5310	0.9736	5.5021

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-94.6446	-116.8989	-110.8782	11.4153	0.6984	-9.7259

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59560685	Eh

Energy	Value	Units
HF	-1012.5956069	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9656	-4.5310	0.9736	5.5021

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-94.6446	-116.8989	-110.8782	11.4153	0.6984	-9.7259

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64132436	Eh

Energy	Value	Units
HF	-1012.6413244	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9326	-4.1250	1.0642	5.1719

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-93.4192	-115.2218	-109.4600	10.8355	0.4977	-9.5002

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