/9H2O/9Agua-BF3/acidity/water CONF49

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF49
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497834
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:	-1012.59528627	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.7670	0.5713	-2.3344	5.3386

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-111.1713	-121.6975	-106.1990	6.0486	7.3067	3.3525

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59528627	Eh
Zero-point correction	0.223682	Eh
Thermal correction to Energy	0.249875	Eh
Thermal correction to Enthalpy	0.250819	Eh
Thermal correction to Gibbs Free Energy	0.166401	Eh
Sum of electronic and zero-point Energies	-1012.371604	Eh
Sum of electronic and thermal Energies	-1012.345412	Eh
Sum of electronic and thermal Enthalpies	-1012.344467	Eh
Sum of electronic and thermal Free Energies	-1012.428886	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.7670	0.5713	-2.3344	5.3385

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-111.1712	-121.6975	-106.1990	6.0486	7.3067	3.3525

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59528627	Eh

Energy	Value	Units
HF	-1012.5952863	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.7670	0.5713	-2.3344	5.3386

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-111.1713	-121.6975	-106.1990	6.0486	7.3067	3.3525

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59528627	Eh

Energy	Value	Units
HF	-1012.5952863	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.7670	0.5713	-2.3344	5.3386

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-111.1713	-121.6975	-106.1990	6.0486	7.3067	3.3525

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64094770	Eh

Energy	Value	Units
HF	-1012.6409477	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.8517	0.6908	-2.2807	5.4054

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-110.1551	-119.6712	-104.6240	5.5262	6.8927	3.2298

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