/9H2O/9Agua-BF3/acidity/water CONF3

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497809
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:	-1012.59616973	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3890	3.5170	1.9854	4.0574

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-139.3985	-119.3649	-100.2545	1.0368	1.1783	6.1377

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59616973	Eh
Zero-point correction	0.225837	Eh
Thermal correction to Energy	0.251552	Eh
Thermal correction to Enthalpy	0.252497	Eh
Thermal correction to Gibbs Free Energy	0.171894	Eh
Sum of electronic and zero-point Energies	-1012.370333	Eh
Sum of electronic and thermal Energies	-1012.344617	Eh
Sum of electronic and thermal Enthalpies	-1012.343673	Eh
Sum of electronic and thermal Free Energies	-1012.424276	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3890	3.5170	1.9854	4.0574

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-139.3984	-119.3649	-100.2545	1.0368	1.1783	6.1377

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59616973	Eh

Energy	Value	Units
HF	-1012.5961697	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3890	3.5170	1.9854	4.0574

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-139.3985	-119.3649	-100.2545	1.0368	1.1783	6.1377

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59616973	Eh

Energy	Value	Units
HF	-1012.5961697	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3890	3.5170	1.9854	4.0574

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-139.3985	-119.3649	-100.2545	1.0368	1.1783	6.1377

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64329063	Eh

Energy	Value	Units
HF	-1012.6432906	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.3899	3.1641	1.9315	3.7275

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-136.3614	-117.6369	-99.1170	0.9856	1.2848	5.9826

Report data

Creative Commons License

This HTML file

Creative Commons License