/9H2O/9Agua-BF3/acidity/water CONF17

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497793
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:	-1012.59682532	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7582	3.7480	-3.8251	5.6365

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-125.4890	-117.8251	-103.6050	14.8648	-2.2037	-1.9302

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59682532	Eh
Zero-point correction	0.224548	Eh
Thermal correction to Energy	0.250439	Eh
Thermal correction to Enthalpy	0.251383	Eh
Thermal correction to Gibbs Free Energy	0.169334	Eh
Sum of electronic and zero-point Energies	-1012.372277	Eh
Sum of electronic and thermal Energies	-1012.346386	Eh
Sum of electronic and thermal Enthalpies	-1012.345442	Eh
Sum of electronic and thermal Free Energies	-1012.427491	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7582	3.7480	-3.8251	5.6365

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-125.4890	-117.8251	-103.6050	14.8648	-2.2037	-1.9302

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59682532	Eh

Energy	Value	Units
HF	-1012.5968253	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7582	3.7480	-3.8251	5.6365

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-125.4890	-117.8251	-103.6050	14.8648	-2.2037	-1.9302

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59682532	Eh

Energy	Value	Units
HF	-1012.5968253	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7582	3.7480	-3.8251	5.6365

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-125.4890	-117.8251	-103.6050	14.8648	-2.2037	-1.9302

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64312780	Eh

Energy	Value	Units
HF	-1012.6431278	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.9423	3.6792	-3.6362	5.5255

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-123.9754	-115.8862	-102.1512	13.9774	-2.2743	-1.7876

Report data

Creative Commons License

This HTML file

Creative Commons License