/9H2O/9Agua-BF3/acidity/water CONF85

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF85
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497852
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:	-1012.59138601	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.0252	-3.3846	-1.2984	4.1524

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-132.5275	-107.1683	-106.3518	20.7203	13.6043	12.7799

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59138601	Eh
Zero-point correction	0.222223	Eh
Thermal correction to Energy	0.249462	Eh
Thermal correction to Enthalpy	0.250406	Eh
Thermal correction to Gibbs Free Energy	0.163267	Eh
Sum of electronic and zero-point Energies	-1012.369163	Eh
Sum of electronic and thermal Energies	-1012.341924	Eh
Sum of electronic and thermal Enthalpies	-1012.340980	Eh
Sum of electronic and thermal Free Energies	-1012.428119	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.0252	-3.3846	-1.2984	4.1524

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-132.5275	-107.1683	-106.3518	20.7203	13.6043	12.7799

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59138601	Eh

Energy	Value	Units
HF	-1012.591386	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.0252	-3.3846	-1.2984	4.1524

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-132.5275	-107.1683	-106.3518	20.7203	13.6043	12.7799

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59138601	Eh

Energy	Value	Units
HF	-1012.591386	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.0252	-3.3846	-1.2984	4.1524

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-132.5275	-107.1683	-106.3518	20.7203	13.6043	12.7799

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.63729576	Eh

Energy	Value	Units
HF	-1012.6372958	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.1638	-3.2889	-1.1657	4.1059

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-130.0590	-105.4467	-105.0175	19.8116	13.1292	12.1123

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