/6H2O/6Agua-BF3/acidity/water CONF27

GENERAL INFO

Title:	/6H2O/6Agua-BF3/acidity/water CONF27
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498492
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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:	-783.142542663	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3079	0.5569	-2.3030	2.3893

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-123.9240	-65.6758	-74.7141	-5.8649	3.6792	-1.2020

JOB |

Energies

Energy	Value	Units
SCF Done:	-783.142542663	Eh
Zero-point correction	0.147961	Eh
Thermal correction to Energy	0.167177	Eh
Thermal correction to Enthalpy	0.168121	Eh
Thermal correction to Gibbs Free Energy	0.099836	Eh
Sum of electronic and zero-point Energies	-782.994582	Eh
Sum of electronic and thermal Energies	-782.975366	Eh
Sum of electronic and thermal Enthalpies	-782.974422	Eh
Sum of electronic and thermal Free Energies	-783.042707	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3079	0.5569	-2.3030	2.3893

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-123.9239	-65.6758	-74.7141	-5.8649	3.6792	-1.2020

JOB |

Energies

Energy	Value	Units
SCF Done:	-783.142542663	Eh

Energy	Value	Units
HF	-783.1425427	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3079	0.5569	-2.3030	2.3893

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-123.9240	-65.6758	-74.7141	-5.8649	3.6792	-1.2020

JOB |

Energies

Energy	Value	Units
SCF Done:	-783.142542663	Eh

Energy	Value	Units
HF	-783.1425427	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3079	0.5569	-2.3030	2.3893

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-123.9240	-65.6758	-74.7141	-5.8649	3.6792	-1.2020

JOB |

Energies

Energy	Value	Units
SCF Done:	-783.180356097	Eh

Energy	Value	Units
HF	-783.1803561	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4403	0.5721	-2.1990	2.3145

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-120.7787	-65.2117	-74.0622	-5.6247	3.4074	-1.0981

Report data

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