/9H2O/9Agua-BF3/acidity/water CONF20

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497797
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:	-1012.59482630	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.2970	3.5129	-2.5621	5.4567

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-146.3164	-105.8651	-100.5552	2.7814	8.9252	7.4315

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59482630	Eh
Zero-point correction	0.224348	Eh
Thermal correction to Energy	0.250516	Eh
Thermal correction to Enthalpy	0.251460	Eh
Thermal correction to Gibbs Free Energy	0.168604	Eh
Sum of electronic and zero-point Energies	-1012.370478	Eh
Sum of electronic and thermal Energies	-1012.344311	Eh
Sum of electronic and thermal Enthalpies	-1012.343367	Eh
Sum of electronic and thermal Free Energies	-1012.426222	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.2970	3.5129	-2.5621	5.4567

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-146.3164	-105.8651	-100.5552	2.7814	8.9252	7.4315

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59482630	Eh

Energy	Value	Units
HF	-1012.5948263	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.2970	3.5129	-2.5621	5.4567

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-146.3164	-105.8651	-100.5552	2.7814	8.9252	7.4315

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59482630	Eh

Energy	Value	Units
HF	-1012.5948263	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.2970	3.5129	-2.5621	5.4567

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-146.3164	-105.8651	-100.5552	2.7814	8.9252	7.4315

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64097548	Eh

Energy	Value	Units
HF	-1012.6409755	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.2106	3.1712	-2.3926	5.1077

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-142.9095	-104.5950	-99.3840	2.6514	8.4941	7.1081

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