/9H2O/9Agua-BF3/acidity/water CONF33

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF33
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497820
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:	-1012.59285126	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.5094	-4.4819	3.0313	7.0436

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.7990	-120.6278	-110.1976	-4.7698	5.6036	-5.2320

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59285126	Eh
Zero-point correction	0.223189	Eh
Thermal correction to Energy	0.249963	Eh
Thermal correction to Enthalpy	0.250907	Eh
Thermal correction to Gibbs Free Energy	0.165516	Eh
Sum of electronic and zero-point Energies	-1012.369662	Eh
Sum of electronic and thermal Energies	-1012.342888	Eh
Sum of electronic and thermal Enthalpies	-1012.341944	Eh
Sum of electronic and thermal Free Energies	-1012.427336	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.5094	-4.4819	3.0313	7.0436

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.7990	-120.6278	-110.1976	-4.7698	5.6036	-5.2320

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59285126	Eh

Energy	Value	Units
HF	-1012.5928513	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.5094	-4.4819	3.0313	7.0436

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.7990	-120.6278	-110.1976	-4.7698	5.6036	-5.2320

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59285126	Eh

Energy	Value	Units
HF	-1012.5928513	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.5094	-4.4819	3.0313	7.0436

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.7990	-120.6278	-110.1976	-4.7698	5.6036	-5.2320

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.63838484	Eh

Energy	Value	Units
HF	-1012.6383848	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.2265	-4.4525	3.0774	6.8672

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.2123	-118.5383	-108.6629	-4.9039	5.5926	-5.0587

Report data

Creative Commons License

This HTML file

Creative Commons License