/9H2O/9Agua-BF3/acidity/water CONF74

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF74
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497844
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:	-1012.59186202	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.7618	-2.9597	-1.1256	3.6236

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.6343	-108.2965	-98.5608	1.3158	21.4020	-5.8097

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59186202	Eh
Zero-point correction	0.223089	Eh
Thermal correction to Energy	0.249780	Eh
Thermal correction to Enthalpy	0.250724	Eh
Thermal correction to Gibbs Free Energy	0.166035	Eh
Sum of electronic and zero-point Energies	-1012.368773	Eh
Sum of electronic and thermal Energies	-1012.342082	Eh
Sum of electronic and thermal Enthalpies	-1012.341138	Eh
Sum of electronic and thermal Free Energies	-1012.425827	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.7618	-2.9597	-1.1256	3.6236

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.6343	-108.2965	-98.5609	1.3158	21.4020	-5.8097

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59186202	Eh

Energy	Value	Units
HF	-1012.591862	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.7618	-2.9597	-1.1256	3.6236

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.6343	-108.2965	-98.5608	1.3158	21.4020	-5.8097

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59186202	Eh

Energy	Value	Units
HF	-1012.591862	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.7618	-2.9597	-1.1256	3.6236

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.6343	-108.2965	-98.5608	1.3158	21.4020	-5.8097

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.63735667	Eh

Energy	Value	Units
HF	-1012.6373567	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.5836	-2.7982	-0.9196	3.3441

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-120.3856	-106.7194	-97.5305	1.2249	20.3742	-5.7012

Report data

Creative Commons License

This HTML file

Creative Commons License