/9H2O/9Agua-BF3/acidity/water CONF43

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF43
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497830
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:	-1012.59575352	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.3283	2.2298	-3.7856	7.7039

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-121.5508	-112.2258	-106.9274	4.0454	-7.0823	-4.9764

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59575352	Eh
Zero-point correction	0.224860	Eh
Thermal correction to Energy	0.250558	Eh
Thermal correction to Enthalpy	0.251502	Eh
Thermal correction to Gibbs Free Energy	0.170041	Eh
Sum of electronic and zero-point Energies	-1012.370894	Eh
Sum of electronic and thermal Energies	-1012.345196	Eh
Sum of electronic and thermal Enthalpies	-1012.344251	Eh
Sum of electronic and thermal Free Energies	-1012.425713	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.3283	2.2298	-3.7856	7.7039

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-121.5508	-112.2258	-106.9274	4.0454	-7.0823	-4.9764

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59575352	Eh

Energy	Value	Units
HF	-1012.5957535	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.3283	2.2298	-3.7856	7.7039

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-121.5508	-112.2258	-106.9274	4.0454	-7.0823	-4.9764

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59575352	Eh

Energy	Value	Units
HF	-1012.5957535	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.3283	2.2298	-3.7856	7.7039

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-121.5508	-112.2258	-106.9274	4.0454	-7.0823	-4.9764

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64161437	Eh

Energy	Value	Units
HF	-1012.6416144	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
6.3420	2.2532	-3.5634	7.6155

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-120.0942	-110.4852	-105.5361	3.5758	-6.9436	-4.7052

Report data

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