/9H2O/9Agua-BF3/acidity/water CONF24

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497803
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:	-1012.59560875	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.5888	-5.1024	-2.6194	6.7657

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-91.4335	-113.7894	-118.6808	-8.5657	8.6974	-0.6209

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59560875	Eh
Zero-point correction	0.223847	Eh
Thermal correction to Energy	0.250087	Eh
Thermal correction to Enthalpy	0.251031	Eh
Thermal correction to Gibbs Free Energy	0.167355	Eh
Sum of electronic and zero-point Energies	-1012.371762	Eh
Sum of electronic and thermal Energies	-1012.345522	Eh
Sum of electronic and thermal Enthalpies	-1012.344578	Eh
Sum of electronic and thermal Free Energies	-1012.428253	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.5888	-5.1024	-2.6194	6.7657

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-91.4335	-113.7894	-118.6808	-8.5657	8.6974	-0.6209

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59560875	Eh

Energy	Value	Units
HF	-1012.5956087	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.5888	-5.1024	-2.6194	6.7657

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-91.4335	-113.7894	-118.6808	-8.5657	8.6974	-0.6209

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59560875	Eh

Energy	Value	Units
HF	-1012.5956087	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.5888	-5.1024	-2.6194	6.7657

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-91.4335	-113.7894	-118.6808	-8.5657	8.6974	-0.6209

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64135925	Eh

Energy	Value	Units
HF	-1012.6413593	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.5179	-4.6603	-2.3575	6.2970

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-90.3722	-112.2578	-116.8965	-8.1286	8.4141	-0.7560

Report data

Creative Commons License

This HTML file

Creative Commons License