/6H2O/6Agua-BF3/basicity/water CONF20

GENERAL INFO

Title:	/6H2O/6Agua-BF3/basicity/water CONF20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498227
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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:	-784.018099014	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3998	0.1263	2.0645	2.1067

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1.2808	-43.3615	-58.7181	-3.6749	2.3243	2.2143

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.018099014	Eh
Zero-point correction	0.171936	Eh
Thermal correction to Energy	0.189203	Eh
Thermal correction to Enthalpy	0.190147	Eh
Thermal correction to Gibbs Free Energy	0.126738	Eh
Sum of electronic and zero-point Energies	-783.846163	Eh
Sum of electronic and thermal Energies	-783.828896	Eh
Sum of electronic and thermal Enthalpies	-783.827952	Eh
Sum of electronic and thermal Free Energies	-783.891361	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3998	0.1263	2.0645	2.1067

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1.2808	-43.3615	-58.7181	-3.6748	2.3243	2.2143

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.018099014	Eh

Energy	Value	Units
HF	-784.018099	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3998	0.1263	2.0645	2.1067

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1.2808	-43.3615	-58.7181	-3.6749	2.3243	2.2143

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.018099014	Eh

Energy	Value	Units
HF	-784.018099	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3998	0.1263	2.0645	2.1067

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1.2808	-43.3615	-58.7181	-3.6749	2.3243	2.2143

JOB |

Energies

Energy	Value	Units
SCF Done:	-784.056816317	Eh

Energy	Value	Units
HF	-784.0568163	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3756	0.2916	2.0903	2.1437

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.0063	-43.1201	-58.1063	-3.4803	2.1884	2.0629

Report data

Creative Commons License

This HTML file

Creative Commons License