/9H2O/9Agua-BF3/acidity/water CONF2

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497795
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:	-1012.59428152	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3211	-1.1643	1.8771	2.2321

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-146.4663	-109.1020	-101.8905	-3.8940	0.1729	-4.7247

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59428152	Eh
Zero-point correction	0.225229	Eh
Thermal correction to Energy	0.251074	Eh
Thermal correction to Enthalpy	0.252018	Eh
Thermal correction to Gibbs Free Energy	0.170304	Eh
Sum of electronic and zero-point Energies	-1012.369053	Eh
Sum of electronic and thermal Energies	-1012.343208	Eh
Sum of electronic and thermal Enthalpies	-1012.342264	Eh
Sum of electronic and thermal Free Energies	-1012.423978	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3211	-1.1643	1.8771	2.2321

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-146.4663	-109.1020	-101.8905	-3.8940	0.1729	-4.7247

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59428152	Eh

Energy	Value	Units
HF	-1012.5942815	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3211	-1.1643	1.8771	2.2321

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-146.4663	-109.1020	-101.8905	-3.8940	0.1729	-4.7247

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59428152	Eh

Energy	Value	Units
HF	-1012.5942815	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3211	-1.1643	1.8771	2.2321

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-146.4663	-109.1020	-101.8905	-3.8940	0.1729	-4.7247

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64034116	Eh

Energy	Value	Units
HF	-1012.6403412	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.2738	-0.8968	1.8309	2.0570

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-143.1630	-107.8297	-100.6843	-3.6185	0.2388	-4.6676

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