/9H2O/9Agua-BF3/acidity/water CONF104

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF104
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497775
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:	-1012.59402898	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.6836	-5.3546	1.3135	8.6641

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-121.2746	-116.2456	-100.8740	13.4227	7.7158	5.3296

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59402898	Eh
Zero-point correction	0.223801	Eh
Thermal correction to Energy	0.250093	Eh
Thermal correction to Enthalpy	0.251038	Eh
Thermal correction to Gibbs Free Energy	0.167418	Eh
Sum of electronic and zero-point Energies	-1012.370228	Eh
Sum of electronic and thermal Energies	-1012.343936	Eh
Sum of electronic and thermal Enthalpies	-1012.342991	Eh
Sum of electronic and thermal Free Energies	-1012.426611	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.6836	-5.3546	1.3135	8.6641

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-121.2746	-116.2456	-100.8740	13.4227	7.7158	5.3296

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59402898	Eh

Energy	Value	Units
HF	-1012.594029	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.6836	-5.3546	1.3135	8.6641

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-121.2746	-116.2456	-100.8740	13.4227	7.7158	5.3296

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59402898	Eh

Energy	Value	Units
HF	-1012.594029	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.6836	-5.3546	1.3135	8.6641

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-121.2746	-116.2456	-100.8740	13.4227	7.7158	5.3296

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.63997277	Eh

Energy	Value	Units
HF	-1012.6399728	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.5712	-5.1154	1.4740	8.4570

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-119.2505	-114.2681	-99.8658	12.8757	7.6104	5.0971

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