/9H2O/9Agua-BF3/acidity/water CONF1

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497773
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:	-1012.59802599	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-7.2710	0.3536	3.5987	8.1205

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.0425	-127.3232	-95.9492	3.4789	-12.9514	0.6138

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59802599	Eh
Zero-point correction	0.224854	Eh
Thermal correction to Energy	0.250461	Eh
Thermal correction to Enthalpy	0.251405	Eh
Thermal correction to Gibbs Free Energy	0.169958	Eh
Sum of electronic and zero-point Energies	-1012.373172	Eh
Sum of electronic and thermal Energies	-1012.347565	Eh
Sum of electronic and thermal Enthalpies	-1012.346621	Eh
Sum of electronic and thermal Free Energies	-1012.428068	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-7.2710	0.3536	3.5987	8.1205

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.0425	-127.3232	-95.9492	3.4789	-12.9514	0.6138

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59802599	Eh

Energy	Value	Units
HF	-1012.598026	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-7.2710	0.3536	3.5987	8.1205

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.0425	-127.3232	-95.9492	3.4789	-12.9514	0.6138

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59802599	Eh

Energy	Value	Units
HF	-1012.598026	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-7.2710	0.3536	3.5987	8.1205

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.0425	-127.3232	-95.9492	3.4789	-12.9514	0.6138

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64414958	Eh

Energy	Value	Units
HF	-1012.6441496	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.9427	0.0817	3.4713	7.7626

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-126.6495	-125.4239	-94.9158	3.5612	-12.4424	0.6430

Report data

Creative Commons License

This HTML file

Creative Commons License