/9H2O/9Agua-BF3/acidity/water CONF87

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF87
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497856
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:	-1012.59474524	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.3332	1.8109	0.1087	5.6333

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-130.2545	-100.2003	-110.4350	13.3656	1.7438	5.9391

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59474524	Eh
Zero-point correction	0.224244	Eh
Thermal correction to Energy	0.250457	Eh
Thermal correction to Enthalpy	0.251401	Eh
Thermal correction to Gibbs Free Energy	0.168098	Eh
Sum of electronic and zero-point Energies	-1012.370501	Eh
Sum of electronic and thermal Energies	-1012.344288	Eh
Sum of electronic and thermal Enthalpies	-1012.343344	Eh
Sum of electronic and thermal Free Energies	-1012.426647	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.3332	1.8109	0.1087	5.6333

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-130.2545	-100.2003	-110.4350	13.3656	1.7438	5.9391

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59474524	Eh

Energy	Value	Units
HF	-1012.5947452	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.3332	1.8109	0.1087	5.6333

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-130.2545	-100.2003	-110.4350	13.3656	1.7438	5.9391

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59474524	Eh

Energy	Value	Units
HF	-1012.5947452	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.3332	1.8109	0.1087	5.6333

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-130.2545	-100.2003	-110.4350	13.3656	1.7438	5.9391

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64087077	Eh

Energy	Value	Units
HF	-1012.6408708	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.1397	1.5620	0.1328	5.3734

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-127.6539	-99.1956	-108.8272	12.7076	1.7012	5.6883

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