/6H2O/6Agua-BF3/basicity/water CONF61

GENERAL INFO

Title:	/6H2O/6Agua-BF3/basicity/water CONF61
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498309
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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:	-784.018229975	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1775	0.7578	-5.0150	5.9851

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-11.6817	-54.3846	-45.8184	-1.9496	-9.0931	-4.3828

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.018229975	Eh
Zero-point correction	0.172394	Eh
Thermal correction to Energy	0.190654	Eh
Thermal correction to Enthalpy	0.191598	Eh
Thermal correction to Gibbs Free Energy	0.125579	Eh
Sum of electronic and zero-point Energies	-783.845836	Eh
Sum of electronic and thermal Energies	-783.827576	Eh
Sum of electronic and thermal Enthalpies	-783.826632	Eh
Sum of electronic and thermal Free Energies	-783.892651	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1775	0.7578	-5.0150	5.9851

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-11.6817	-54.3845	-45.8184	-1.9496	-9.0932	-4.3828

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.018229975	Eh

Energy	Value	Units
HF	-784.01823	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1775	0.7578	-5.0150	5.9851

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-11.6817	-54.3846	-45.8184	-1.9496	-9.0931	-4.3828

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.018229975	Eh

Energy	Value	Units
HF	-784.01823	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1775	0.7578	-5.0150	5.9851

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-11.6817	-54.3846	-45.8184	-1.9496	-9.0931	-4.3828

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.056863410	Eh

Energy	Value	Units
HF	-784.0568634	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1339	0.9669	-4.8827	5.8819

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.7354	-53.5768	-45.7517	-2.0505	-8.6398	-4.2466

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