/9H2O/9Agua-BF3/acidity/water CONF37

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF37
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497824
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:	-1012.59494172	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.5495	0.1617	-3.2340	5.5842

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-137.0960	-114.5007	-104.1517	8.1706	1.3491	-7.0243

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59494172	Eh
Zero-point correction	0.224960	Eh
Thermal correction to Energy	0.250998	Eh
Thermal correction to Enthalpy	0.251942	Eh
Thermal correction to Gibbs Free Energy	0.169906	Eh
Sum of electronic and zero-point Energies	-1012.369982	Eh
Sum of electronic and thermal Energies	-1012.343944	Eh
Sum of electronic and thermal Enthalpies	-1012.343000	Eh
Sum of electronic and thermal Free Energies	-1012.425036	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.5495	0.1617	-3.2340	5.5842

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-137.0960	-114.5007	-104.1517	8.1706	1.3490	-7.0243

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59494172	Eh

Energy	Value	Units
HF	-1012.5949417	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.5495	0.1617	-3.2340	5.5842

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-137.0960	-114.5007	-104.1517	8.1706	1.3491	-7.0243

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59494172	Eh

Energy	Value	Units
HF	-1012.5949417	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.5495	0.1617	-3.2340	5.5842

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-137.0960	-114.5007	-104.1517	8.1706	1.3491	-7.0243

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64134006	Eh

Energy	Value	Units
HF	-1012.6413401	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.5065	-0.0037	-3.1445	5.4952

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-134.3020	-112.9222	-102.8481	7.5624	1.3043	-6.8647

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