/6H2O/6Agua-BF3/basicity/water CONF11

GENERAL INFO

Title:	/6H2O/6Agua-BF3/basicity/water CONF11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498180
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:	-784.018810235	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2769	2.2080	-2.6353	4.1237

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-13.6372	-53.0380	-48.7537	-1.7504	-2.2440	5.2393

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.018810235	Eh
Zero-point correction	0.172039	Eh
Thermal correction to Energy	0.190483	Eh
Thermal correction to Enthalpy	0.191427	Eh
Thermal correction to Gibbs Free Energy	0.125251	Eh
Sum of electronic and zero-point Energies	-783.846771	Eh
Sum of electronic and thermal Energies	-783.828327	Eh
Sum of electronic and thermal Enthalpies	-783.827383	Eh
Sum of electronic and thermal Free Energies	-783.893560	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2769	2.2080	-2.6353	4.1236

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-13.6372	-53.0380	-48.7537	-1.7504	-2.2440	5.2393

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.018810235	Eh

Energy	Value	Units
HF	-784.0188102	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2769	2.2080	-2.6353	4.1237

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-13.6372	-53.0380	-48.7537	-1.7504	-2.2440	5.2393

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.018810235	Eh

Energy	Value	Units
HF	-784.0188102	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2769	2.2080	-2.6353	4.1237

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-13.6372	-53.0380	-48.7537	-1.7504	-2.2440	5.2393

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.057461205	Eh

Energy	Value	Units
HF	-784.0574612	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2872	2.3795	-2.5957	4.1989

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-12.8513	-52.2584	-48.6228	-1.5299	-2.2418	5.1015

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